----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:27:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.154581350000000 2.154581350000000 4.933389295000000 b 2.154581350000000 -2.154581350000000 4.933389295000000 c 2.154581350000000 2.154581350000000 -4.933389295000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 *3 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 4 Lu 0.75000000000000 0.25000000000000 0.50000000000000 174.967 *5 O 0.22459452744413 0.22459452744413 0.00000000000000 15.999 6 O 0.77540547255587 0.77540547255587 0.00000000000000 15.999 7 O 0.97459452744413 0.47459452744413 0.50000000000000 15.999 8 O 0.52540547255587 0.02540547255587 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.309162700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.309162700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.866778589999999 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 3 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 4 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 *5 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 3 6 Lu 0.00000000000000 0.50000000000000 0.25000000000000 174.967 > 4 7 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 3 8 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 4 *9 O 0.00000000000000 0.00000000000000 0.22459452744413 15.999 > 5 10 O 0.50000000000000 0.50000000000000 0.27540547255587 15.999 > 6 11 O 0.00000000000000 0.50000000000000 0.47459452744413 15.999 > 7 12 O 0.00000000000000 0.50000000000000 0.02540547255587 15.999 > 8 13 O 0.50000000000000 0.50000000000000 0.72459452744413 15.999 > 5 14 O 0.00000000000000 0.00000000000000 0.77540547255587 15.999 > 6 15 O 0.50000000000000 0.00000000000000 0.97459452744413 15.999 > 7 16 O 0.50000000000000 0.00000000000000 0.52540547255587 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.927488100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.927488100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.866778589999999 Atomic positions (fractional): *1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 2 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 2 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 2 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 2 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 2 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 2 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 2 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 2 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 2 *37 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 3 38 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 3 39 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 3 40 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 3 41 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 3 42 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 3 43 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 3 44 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 3 45 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 3 46 Lu 0.00000000000000 0.16666666666667 0.25000000000000 174.967 > 4 47 Lu 0.33333333333333 0.16666666666667 0.25000000000000 174.967 > 4 48 Lu 0.66666666666667 0.16666666666667 0.25000000000000 174.967 > 4 49 Lu 0.00000000000000 0.50000000000000 0.25000000000000 174.967 > 4 50 Lu 0.33333333333333 0.50000000000000 0.25000000000000 174.967 > 4 51 Lu 0.66666666666667 0.50000000000000 0.25000000000000 174.967 > 4 52 Lu 0.00000000000000 0.83333333333333 0.25000000000000 174.967 > 4 53 Lu 0.33333333333333 0.83333333333333 0.25000000000000 174.967 > 4 54 Lu 0.66666666666667 0.83333333333333 0.25000000000000 174.967 > 4 55 Lu 0.16666666666667 0.16666666666667 0.50000000000000 174.967 > 3 56 Lu 0.50000000000000 0.16666666666667 0.50000000000000 174.967 > 3 57 Lu 0.83333333333333 0.16666666666667 0.50000000000000 174.967 > 3 58 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 3 59 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 3 60 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 3 61 Lu 0.16666666666667 0.83333333333333 0.50000000000000 174.967 > 3 62 Lu 0.50000000000000 0.83333333333333 0.50000000000000 174.967 > 3 63 Lu 0.83333333333333 0.83333333333333 0.50000000000000 174.967 > 3 64 Lu 0.16666666666667 0.00000000000000 0.75000000000000 174.967 > 4 65 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 4 66 Lu 0.83333333333333 0.00000000000000 0.75000000000000 174.967 > 4 67 Lu 0.16666666666667 0.33333333333333 0.75000000000000 174.967 > 4 68 Lu 0.50000000000000 0.33333333333333 0.75000000000000 174.967 > 4 69 Lu 0.83333333333333 0.33333333333333 0.75000000000000 174.967 > 4 70 Lu 0.16666666666667 0.66666666666667 0.75000000000000 174.967 > 4 71 Lu 0.50000000000000 0.66666666666667 0.75000000000000 174.967 > 4 72 Lu 0.83333333333333 0.66666666666667 0.75000000000000 174.967 > 4 *73 O 0.00000000000000 0.00000000000000 0.22459452744413 15.999 > 5 74 O 0.33333333333333 0.00000000000000 0.22459452744413 15.999 > 5 75 O 0.66666666666667 0.00000000000000 0.22459452744413 15.999 > 5 76 O 0.00000000000000 0.33333333333333 0.22459452744413 15.999 > 5 77 O 0.33333333333333 0.33333333333333 0.22459452744413 15.999 > 5 78 O 0.66666666666667 0.33333333333333 0.22459452744413 15.999 > 5 79 O 0.00000000000000 0.66666666666667 0.22459452744413 15.999 > 5 80 O 0.33333333333333 0.66666666666667 0.22459452744413 15.999 > 5 81 O 0.66666666666667 0.66666666666667 0.22459452744413 15.999 > 5 82 O 0.16666666666667 0.16666666666667 0.27540547255587 15.999 > 6 83 O 0.50000000000000 0.16666666666667 0.27540547255587 15.999 > 6 84 O 0.83333333333333 0.16666666666667 0.27540547255587 15.999 > 6 85 O 0.16666666666667 0.50000000000000 0.27540547255587 15.999 > 6 86 O 0.50000000000000 0.50000000000000 0.27540547255587 15.999 > 6 87 O 0.83333333333333 0.50000000000000 0.27540547255587 15.999 > 6 88 O 0.16666666666667 0.83333333333333 0.27540547255587 15.999 > 6 89 O 0.50000000000000 0.83333333333333 0.27540547255587 15.999 > 6 90 O 0.83333333333333 0.83333333333333 0.27540547255587 15.999 > 6 91 O 0.00000000000000 0.16666666666667 0.47459452744413 15.999 > 7 92 O 0.33333333333333 0.16666666666667 0.47459452744413 15.999 > 7 93 O 0.66666666666667 0.16666666666667 0.47459452744413 15.999 > 7 94 O 0.00000000000000 0.50000000000000 0.47459452744413 15.999 > 7 95 O 0.33333333333333 0.50000000000000 0.47459452744413 15.999 > 7 96 O 0.66666666666667 0.50000000000000 0.47459452744413 15.999 > 7 97 O 0.00000000000000 0.83333333333333 0.47459452744413 15.999 > 7 98 O 0.33333333333333 0.83333333333333 0.47459452744413 15.999 > 7 99 O 0.66666666666667 0.83333333333333 0.47459452744413 15.999 > 7 100 O 0.00000000000000 0.16666666666667 0.02540547255587 15.999 > 8 101 O 0.33333333333333 0.16666666666667 0.02540547255587 15.999 > 8 102 O 0.66666666666667 0.16666666666667 0.02540547255587 15.999 > 8 103 O 0.00000000000000 0.50000000000000 0.02540547255587 15.999 > 8 104 O 0.33333333333333 0.50000000000000 0.02540547255587 15.999 > 8 105 O 0.66666666666667 0.50000000000000 0.02540547255587 15.999 > 8 106 O 0.00000000000000 0.83333333333333 0.02540547255587 15.999 > 8 107 O 0.33333333333333 0.83333333333333 0.02540547255587 15.999 > 8 108 O 0.66666666666667 0.83333333333333 0.02540547255587 15.999 > 8 109 O 0.16666666666667 0.16666666666667 0.72459452744413 15.999 > 5 110 O 0.50000000000000 0.16666666666667 0.72459452744413 15.999 > 5 111 O 0.83333333333333 0.16666666666667 0.72459452744413 15.999 > 5 112 O 0.16666666666667 0.50000000000000 0.72459452744413 15.999 > 5 113 O 0.50000000000000 0.50000000000000 0.72459452744413 15.999 > 5 114 O 0.83333333333333 0.50000000000000 0.72459452744413 15.999 > 5 115 O 0.16666666666667 0.83333333333333 0.72459452744413 15.999 > 5 116 O 0.50000000000000 0.83333333333333 0.72459452744413 15.999 > 5 117 O 0.83333333333333 0.83333333333333 0.72459452744413 15.999 > 5 118 O 0.00000000000000 0.00000000000000 0.77540547255587 15.999 > 6 119 O 0.33333333333333 0.00000000000000 0.77540547255587 15.999 > 6 120 O 0.66666666666667 0.00000000000000 0.77540547255587 15.999 > 6 121 O 0.00000000000000 0.33333333333333 0.77540547255587 15.999 > 6 122 O 0.33333333333333 0.33333333333333 0.77540547255587 15.999 > 6 123 O 0.66666666666667 0.33333333333333 0.77540547255587 15.999 > 6 124 O 0.00000000000000 0.66666666666667 0.77540547255587 15.999 > 6 125 O 0.33333333333333 0.66666666666667 0.77540547255587 15.999 > 6 126 O 0.66666666666667 0.66666666666667 0.77540547255587 15.999 > 6 127 O 0.16666666666667 0.00000000000000 0.97459452744413 15.999 > 7 128 O 0.50000000000000 0.00000000000000 0.97459452744413 15.999 > 7 129 O 0.83333333333333 0.00000000000000 0.97459452744413 15.999 > 7 130 O 0.16666666666667 0.33333333333333 0.97459452744413 15.999 > 7 131 O 0.50000000000000 0.33333333333333 0.97459452744413 15.999 > 7 132 O 0.83333333333333 0.33333333333333 0.97459452744413 15.999 > 7 133 O 0.16666666666667 0.66666666666667 0.97459452744413 15.999 > 7 134 O 0.50000000000000 0.66666666666667 0.97459452744413 15.999 > 7 135 O 0.83333333333333 0.66666666666667 0.97459452744413 15.999 > 7 136 O 0.16666666666667 0.00000000000000 0.52540547255587 15.999 > 8 137 O 0.50000000000000 0.00000000000000 0.52540547255587 15.999 > 8 138 O 0.83333333333333 0.00000000000000 0.52540547255587 15.999 > 8 139 O 0.16666666666667 0.33333333333333 0.52540547255587 15.999 > 8 140 O 0.50000000000000 0.33333333333333 0.52540547255587 15.999 > 8 141 O 0.83333333333333 0.33333333333333 0.52540547255587 15.999 > 8 142 O 0.16666666666667 0.66666666666667 0.52540547255587 15.999 > 8 143 O 0.50000000000000 0.66666666666667 0.52540547255587 15.999 > 8 144 O 0.83333333333333 0.66666666666667 0.52540547255587 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7506753 0.0000000 0.0000000 0.0000000 3.7506753 0.0000000 0.0000000 0.0000000 3.8276592 -------------------------- Born effective charges -------------------------- 1 Li 1.0835236 0.0000000 0.0000000 0.0000000 1.0835236 0.0000000 0.0000000 0.0000000 1.0586579 2 Li 1.0835236 0.0000000 0.0000000 0.0000000 1.0835236 0.0000000 0.0000000 0.0000000 1.0586579 3 Lu 3.7082091 0.0000000 0.0000000 0.0000000 3.7082091 0.0000000 0.0000000 0.0000000 3.4845664 4 Lu 3.7082091 0.0000000 0.0000000 0.0000000 3.7082091 0.0000000 0.0000000 0.0000000 3.4845664 5 O -1.5612403 0.0000000 0.0000000 0.0000000 -3.2304923 0.0000000 0.0000000 0.0000000 -2.2716121 6 O -3.2304923 0.0000000 0.0000000 0.0000000 -1.5612403 0.0000000 0.0000000 0.0000000 -2.2716121 7 O -3.2304923 0.0000000 0.0000000 0.0000000 -1.5612403 0.0000000 0.0000000 0.0000000 -2.2716121 8 O -1.5612403 0.0000000 0.0000000 0.0000000 -3.2304923 0.0000000 0.0000000 0.0000000 -2.2716121 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 412 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.346 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.356 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 412 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:27:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:27:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.154581350000000 2.154581350000000 4.933389295000000 b 2.154581350000000 -2.154581350000000 4.933389295000000 c 2.154581350000000 2.154581350000000 -4.933389295000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 4 Lu 0.75000000000000 0.25000000000000 0.50000000000000 174.967 5 O 0.22459452744413 0.22459452744413 0.00000000000000 15.999 6 O 0.77540547255587 0.77540547255587 0.00000000000000 15.999 7 O 0.97459452744413 0.47459452744413 0.50000000000000 15.999 8 O 0.52540547255587 0.02540547255587 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.927488100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.927488100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.866778589999999 Atomic positions (fractional): 1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 10 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 10 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 10 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 10 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 10 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 10 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 10 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 10 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 10 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 37 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 37 38 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 37 39 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 37 40 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 37 41 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 37 42 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 37 43 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 37 44 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 37 45 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 37 46 Lu 0.00000000000000 0.16666666666667 0.25000000000000 174.967 > 46 47 Lu 0.33333333333333 0.16666666666667 0.25000000000000 174.967 > 46 48 Lu 0.66666666666667 0.16666666666667 0.25000000000000 174.967 > 46 49 Lu 0.00000000000000 0.50000000000000 0.25000000000000 174.967 > 46 50 Lu 0.33333333333333 0.50000000000000 0.25000000000000 174.967 > 46 51 Lu 0.66666666666667 0.50000000000000 0.25000000000000 174.967 > 46 52 Lu 0.00000000000000 0.83333333333333 0.25000000000000 174.967 > 46 53 Lu 0.33333333333333 0.83333333333333 0.25000000000000 174.967 > 46 54 Lu 0.66666666666667 0.83333333333333 0.25000000000000 174.967 > 46 55 Lu 0.16666666666667 0.16666666666667 0.50000000000000 174.967 > 37 56 Lu 0.50000000000000 0.16666666666667 0.50000000000000 174.967 > 37 57 Lu 0.83333333333333 0.16666666666667 0.50000000000000 174.967 > 37 58 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 37 59 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 37 60 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 37 61 Lu 0.16666666666667 0.83333333333333 0.50000000000000 174.967 > 37 62 Lu 0.50000000000000 0.83333333333333 0.50000000000000 174.967 > 37 63 Lu 0.83333333333333 0.83333333333333 0.50000000000000 174.967 > 37 64 Lu 0.16666666666667 0.00000000000000 0.75000000000000 174.967 > 46 65 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 46 66 Lu 0.83333333333333 0.00000000000000 0.75000000000000 174.967 > 46 67 Lu 0.16666666666667 0.33333333333333 0.75000000000000 174.967 > 46 68 Lu 0.50000000000000 0.33333333333333 0.75000000000000 174.967 > 46 69 Lu 0.83333333333333 0.33333333333333 0.75000000000000 174.967 > 46 70 Lu 0.16666666666667 0.66666666666667 0.75000000000000 174.967 > 46 71 Lu 0.50000000000000 0.66666666666667 0.75000000000000 174.967 > 46 72 Lu 0.83333333333333 0.66666666666667 0.75000000000000 174.967 > 46 73 O 0.00000000000000 0.00000000000000 0.22459452744413 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.22459452744413 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.22459452744413 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.22459452744413 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.22459452744413 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.22459452744413 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.22459452744413 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.22459452744413 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.22459452744413 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.27540547255587 15.999 > 82 83 O 0.50000000000000 0.16666666666667 0.27540547255587 15.999 > 82 84 O 0.83333333333333 0.16666666666667 0.27540547255587 15.999 > 82 85 O 0.16666666666667 0.50000000000000 0.27540547255587 15.999 > 82 86 O 0.50000000000000 0.50000000000000 0.27540547255587 15.999 > 82 87 O 0.83333333333333 0.50000000000000 0.27540547255587 15.999 > 82 88 O 0.16666666666667 0.83333333333333 0.27540547255587 15.999 > 82 89 O 0.50000000000000 0.83333333333333 0.27540547255587 15.999 > 82 90 O 0.83333333333333 0.83333333333333 0.27540547255587 15.999 > 82 91 O 0.00000000000000 0.16666666666667 0.47459452744413 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.47459452744413 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.47459452744413 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.47459452744413 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.47459452744413 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.47459452744413 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.47459452744413 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.47459452744413 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.47459452744413 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.02540547255587 15.999 > 100 101 O 0.33333333333333 0.16666666666667 0.02540547255587 15.999 > 100 102 O 0.66666666666667 0.16666666666667 0.02540547255587 15.999 > 100 103 O 0.00000000000000 0.50000000000000 0.02540547255587 15.999 > 100 104 O 0.33333333333333 0.50000000000000 0.02540547255587 15.999 > 100 105 O 0.66666666666667 0.50000000000000 0.02540547255587 15.999 > 100 106 O 0.00000000000000 0.83333333333333 0.02540547255587 15.999 > 100 107 O 0.33333333333333 0.83333333333333 0.02540547255587 15.999 > 100 108 O 0.66666666666667 0.83333333333333 0.02540547255587 15.999 > 100 109 O 0.16666666666667 0.16666666666667 0.72459452744413 15.999 > 73 110 O 0.50000000000000 0.16666666666667 0.72459452744413 15.999 > 73 111 O 0.83333333333333 0.16666666666667 0.72459452744413 15.999 > 73 112 O 0.16666666666667 0.50000000000000 0.72459452744413 15.999 > 73 113 O 0.50000000000000 0.50000000000000 0.72459452744413 15.999 > 73 114 O 0.83333333333333 0.50000000000000 0.72459452744413 15.999 > 73 115 O 0.16666666666667 0.83333333333333 0.72459452744413 15.999 > 73 116 O 0.50000000000000 0.83333333333333 0.72459452744413 15.999 > 73 117 O 0.83333333333333 0.83333333333333 0.72459452744413 15.999 > 73 118 O 0.00000000000000 0.00000000000000 0.77540547255587 15.999 > 82 119 O 0.33333333333333 0.00000000000000 0.77540547255587 15.999 > 82 120 O 0.66666666666667 0.00000000000000 0.77540547255587 15.999 > 82 121 O 0.00000000000000 0.33333333333333 0.77540547255587 15.999 > 82 122 O 0.33333333333333 0.33333333333333 0.77540547255587 15.999 > 82 123 O 0.66666666666667 0.33333333333333 0.77540547255587 15.999 > 82 124 O 0.00000000000000 0.66666666666667 0.77540547255587 15.999 > 82 125 O 0.33333333333333 0.66666666666667 0.77540547255587 15.999 > 82 126 O 0.66666666666667 0.66666666666667 0.77540547255587 15.999 > 82 127 O 0.16666666666667 0.00000000000000 0.97459452744413 15.999 > 91 128 O 0.50000000000000 0.00000000000000 0.97459452744413 15.999 > 91 129 O 0.83333333333333 0.00000000000000 0.97459452744413 15.999 > 91 130 O 0.16666666666667 0.33333333333333 0.97459452744413 15.999 > 91 131 O 0.50000000000000 0.33333333333333 0.97459452744413 15.999 > 91 132 O 0.83333333333333 0.33333333333333 0.97459452744413 15.999 > 91 133 O 0.16666666666667 0.66666666666667 0.97459452744413 15.999 > 91 134 O 0.50000000000000 0.66666666666667 0.97459452744413 15.999 > 91 135 O 0.83333333333333 0.66666666666667 0.97459452744413 15.999 > 91 136 O 0.16666666666667 0.00000000000000 0.52540547255587 15.999 > 100 137 O 0.50000000000000 0.00000000000000 0.52540547255587 15.999 > 100 138 O 0.83333333333333 0.00000000000000 0.52540547255587 15.999 > 100 139 O 0.16666666666667 0.33333333333333 0.52540547255587 15.999 > 100 140 O 0.50000000000000 0.33333333333333 0.52540547255587 15.999 > 100 141 O 0.83333333333333 0.33333333333333 0.52540547255587 15.999 > 100 142 O 0.16666666666667 0.66666666666667 0.52540547255587 15.999 > 100 143 O 0.50000000000000 0.66666666666667 0.52540547255587 15.999 > 100 144 O 0.83333333333333 0.66666666666667 0.52540547255587 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7506753 0.0000000 0.0000000 0.0000000 3.7506753 0.0000000 0.0000000 0.0000000 3.8276592 -------------------------- Born effective charges -------------------------- 1 Li 1.0835236 0.0000000 0.0000000 0.0000000 1.0835236 0.0000000 0.0000000 0.0000000 1.0586579 2 Li 1.0835236 0.0000000 0.0000000 0.0000000 1.0835236 0.0000000 0.0000000 0.0000000 1.0586579 3 Lu 3.7082091 0.0000000 0.0000000 0.0000000 3.7082091 0.0000000 0.0000000 0.0000000 3.4845664 4 Lu 3.7082091 0.0000000 0.0000000 0.0000000 3.7082091 0.0000000 0.0000000 0.0000000 3.4845664 5 O -1.5612403 0.0000000 0.0000000 0.0000000 -3.2304923 0.0000000 0.0000000 0.0000000 -2.2716121 6 O -3.2304923 0.0000000 0.0000000 0.0000000 -1.5612403 0.0000000 0.0000000 0.0000000 -2.2716121 7 O -3.2304923 0.0000000 0.0000000 0.0000000 -1.5612403 0.0000000 0.0000000 0.0000000 -2.2716121 8 O -1.5612403 0.0000000 0.0000000 0.0000000 -3.2304923 0.0000000 0.0000000 0.0000000 -2.2716121 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:28:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:28:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.154581350000000 2.154581350000000 4.933389295000000 b 2.154581350000000 -2.154581350000000 4.933389295000000 c 2.154581350000000 2.154581350000000 -4.933389295000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 4 Lu 0.75000000000000 0.25000000000000 0.50000000000000 174.967 5 O 0.22459452744413 0.22459452744413 0.00000000000000 15.999 6 O 0.77540547255587 0.77540547255587 0.00000000000000 15.999 7 O 0.97459452744413 0.47459452744413 0.50000000000000 15.999 8 O 0.52540547255587 0.02540547255587 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.927488100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.927488100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.866778589999999 Atomic positions (fractional): 1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 10 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 10 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 10 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 10 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 10 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 10 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 10 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 10 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 10 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 37 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 37 38 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 37 39 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 37 40 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 37 41 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 37 42 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 37 43 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 37 44 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 37 45 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 37 46 Lu 0.00000000000000 0.16666666666667 0.25000000000000 174.967 > 46 47 Lu 0.33333333333333 0.16666666666667 0.25000000000000 174.967 > 46 48 Lu 0.66666666666667 0.16666666666667 0.25000000000000 174.967 > 46 49 Lu 0.00000000000000 0.50000000000000 0.25000000000000 174.967 > 46 50 Lu 0.33333333333333 0.50000000000000 0.25000000000000 174.967 > 46 51 Lu 0.66666666666667 0.50000000000000 0.25000000000000 174.967 > 46 52 Lu 0.00000000000000 0.83333333333333 0.25000000000000 174.967 > 46 53 Lu 0.33333333333333 0.83333333333333 0.25000000000000 174.967 > 46 54 Lu 0.66666666666667 0.83333333333333 0.25000000000000 174.967 > 46 55 Lu 0.16666666666667 0.16666666666667 0.50000000000000 174.967 > 37 56 Lu 0.50000000000000 0.16666666666667 0.50000000000000 174.967 > 37 57 Lu 0.83333333333333 0.16666666666667 0.50000000000000 174.967 > 37 58 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 37 59 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 37 60 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 37 61 Lu 0.16666666666667 0.83333333333333 0.50000000000000 174.967 > 37 62 Lu 0.50000000000000 0.83333333333333 0.50000000000000 174.967 > 37 63 Lu 0.83333333333333 0.83333333333333 0.50000000000000 174.967 > 37 64 Lu 0.16666666666667 0.00000000000000 0.75000000000000 174.967 > 46 65 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 46 66 Lu 0.83333333333333 0.00000000000000 0.75000000000000 174.967 > 46 67 Lu 0.16666666666667 0.33333333333333 0.75000000000000 174.967 > 46 68 Lu 0.50000000000000 0.33333333333333 0.75000000000000 174.967 > 46 69 Lu 0.83333333333333 0.33333333333333 0.75000000000000 174.967 > 46 70 Lu 0.16666666666667 0.66666666666667 0.75000000000000 174.967 > 46 71 Lu 0.50000000000000 0.66666666666667 0.75000000000000 174.967 > 46 72 Lu 0.83333333333333 0.66666666666667 0.75000000000000 174.967 > 46 73 O 0.00000000000000 0.00000000000000 0.22459452744413 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.22459452744413 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.22459452744413 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.22459452744413 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.22459452744413 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.22459452744413 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.22459452744413 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.22459452744413 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.22459452744413 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.27540547255587 15.999 > 82 83 O 0.50000000000000 0.16666666666667 0.27540547255587 15.999 > 82 84 O 0.83333333333333 0.16666666666667 0.27540547255587 15.999 > 82 85 O 0.16666666666667 0.50000000000000 0.27540547255587 15.999 > 82 86 O 0.50000000000000 0.50000000000000 0.27540547255587 15.999 > 82 87 O 0.83333333333333 0.50000000000000 0.27540547255587 15.999 > 82 88 O 0.16666666666667 0.83333333333333 0.27540547255587 15.999 > 82 89 O 0.50000000000000 0.83333333333333 0.27540547255587 15.999 > 82 90 O 0.83333333333333 0.83333333333333 0.27540547255587 15.999 > 82 91 O 0.00000000000000 0.16666666666667 0.47459452744413 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.47459452744413 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.47459452744413 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.47459452744413 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.47459452744413 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.47459452744413 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.47459452744413 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.47459452744413 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.47459452744413 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.02540547255587 15.999 > 100 101 O 0.33333333333333 0.16666666666667 0.02540547255587 15.999 > 100 102 O 0.66666666666667 0.16666666666667 0.02540547255587 15.999 > 100 103 O 0.00000000000000 0.50000000000000 0.02540547255587 15.999 > 100 104 O 0.33333333333333 0.50000000000000 0.02540547255587 15.999 > 100 105 O 0.66666666666667 0.50000000000000 0.02540547255587 15.999 > 100 106 O 0.00000000000000 0.83333333333333 0.02540547255587 15.999 > 100 107 O 0.33333333333333 0.83333333333333 0.02540547255587 15.999 > 100 108 O 0.66666666666667 0.83333333333333 0.02540547255587 15.999 > 100 109 O 0.16666666666667 0.16666666666667 0.72459452744413 15.999 > 73 110 O 0.50000000000000 0.16666666666667 0.72459452744413 15.999 > 73 111 O 0.83333333333333 0.16666666666667 0.72459452744413 15.999 > 73 112 O 0.16666666666667 0.50000000000000 0.72459452744413 15.999 > 73 113 O 0.50000000000000 0.50000000000000 0.72459452744413 15.999 > 73 114 O 0.83333333333333 0.50000000000000 0.72459452744413 15.999 > 73 115 O 0.16666666666667 0.83333333333333 0.72459452744413 15.999 > 73 116 O 0.50000000000000 0.83333333333333 0.72459452744413 15.999 > 73 117 O 0.83333333333333 0.83333333333333 0.72459452744413 15.999 > 73 118 O 0.00000000000000 0.00000000000000 0.77540547255587 15.999 > 82 119 O 0.33333333333333 0.00000000000000 0.77540547255587 15.999 > 82 120 O 0.66666666666667 0.00000000000000 0.77540547255587 15.999 > 82 121 O 0.00000000000000 0.33333333333333 0.77540547255587 15.999 > 82 122 O 0.33333333333333 0.33333333333333 0.77540547255587 15.999 > 82 123 O 0.66666666666667 0.33333333333333 0.77540547255587 15.999 > 82 124 O 0.00000000000000 0.66666666666667 0.77540547255587 15.999 > 82 125 O 0.33333333333333 0.66666666666667 0.77540547255587 15.999 > 82 126 O 0.66666666666667 0.66666666666667 0.77540547255587 15.999 > 82 127 O 0.16666666666667 0.00000000000000 0.97459452744413 15.999 > 91 128 O 0.50000000000000 0.00000000000000 0.97459452744413 15.999 > 91 129 O 0.83333333333333 0.00000000000000 0.97459452744413 15.999 > 91 130 O 0.16666666666667 0.33333333333333 0.97459452744413 15.999 > 91 131 O 0.50000000000000 0.33333333333333 0.97459452744413 15.999 > 91 132 O 0.83333333333333 0.33333333333333 0.97459452744413 15.999 > 91 133 O 0.16666666666667 0.66666666666667 0.97459452744413 15.999 > 91 134 O 0.50000000000000 0.66666666666667 0.97459452744413 15.999 > 91 135 O 0.83333333333333 0.66666666666667 0.97459452744413 15.999 > 91 136 O 0.16666666666667 0.00000000000000 0.52540547255587 15.999 > 100 137 O 0.50000000000000 0.00000000000000 0.52540547255587 15.999 > 100 138 O 0.83333333333333 0.00000000000000 0.52540547255587 15.999 > 100 139 O 0.16666666666667 0.33333333333333 0.52540547255587 15.999 > 100 140 O 0.50000000000000 0.33333333333333 0.52540547255587 15.999 > 100 141 O 0.83333333333333 0.33333333333333 0.52540547255587 15.999 > 100 142 O 0.16666666666667 0.66666666666667 0.52540547255587 15.999 > 100 143 O 0.50000000000000 0.66666666666667 0.52540547255587 15.999 > 100 144 O 0.83333333333333 0.66666666666667 0.52540547255587 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7506753 0.0000000 0.0000000 0.0000000 3.7506753 0.0000000 0.0000000 0.0000000 3.8276592 -------------------------- Born effective charges -------------------------- 1 Li 1.0835236 0.0000000 0.0000000 0.0000000 1.0835236 0.0000000 0.0000000 0.0000000 1.0586579 2 Li 1.0835236 0.0000000 0.0000000 0.0000000 1.0835236 0.0000000 0.0000000 0.0000000 1.0586579 3 Lu 3.7082091 0.0000000 0.0000000 0.0000000 3.7082091 0.0000000 0.0000000 0.0000000 3.4845664 4 Lu 3.7082091 0.0000000 0.0000000 0.0000000 3.7082091 0.0000000 0.0000000 0.0000000 3.4845664 5 O -1.5612403 0.0000000 0.0000000 0.0000000 -3.2304923 0.0000000 0.0000000 0.0000000 -2.2716121 6 O -3.2304923 0.0000000 0.0000000 0.0000000 -1.5612403 0.0000000 0.0000000 0.0000000 -2.2716121 7 O -3.2304923 0.0000000 0.0000000 0.0000000 -1.5612403 0.0000000 0.0000000 0.0000000 -2.2716121 8 O -1.5612403 0.0000000 0.0000000 0.0000000 -3.2304923 0.0000000 0.0000000 0.0000000 -2.2716121 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 12 120 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.92, Number of G-points: 293, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/147) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 -0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 -0.000 0.000) 0.000 5.168 ( 0.000 -0.000 0.000) 0.000 5.331 ( -0.000 0.000 -0.000) 0.000 5.331 ( 0.000 0.000 0.000) 0.000 6.231 ( 0.000 -0.000 0.000) 0.000 6.396 ( -0.000 0.000 -0.000) 0.000 6.396 ( -0.000 0.000 0.000) 0.000 8.838 ( 0.000 0.000 0.000) 0.000 9.627 ( 0.000 0.000 0.000) 0.000 9.627 ( -0.000 0.000 0.000) 0.000 10.209 ( 0.000 0.000 0.000) 0.000 10.209 ( -0.000 0.000 -0.000) 0.000 12.448 ( 0.000 -0.000 0.000) 0.000 12.604 ( 0.000 -0.000 0.000) 0.000 14.302 ( 0.000 0.000 0.000) 0.000 14.319 ( 0.000 0.000 -0.000) 0.000 14.319 ( -0.000 0.000 0.000) 0.000 15.728 ( 0.000 0.000 -0.000) 0.000 15.728 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/147) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 17.956 17.956 0.000) 25.394 0.831 ( 20.994 20.994 0.000) 29.689 1.665 ( 40.517 40.517 0.000) 57.300 3.769 ( -0.850 -0.850 0.000) 1.203 3.885 ( 3.800 3.800 0.000) 5.373 4.018 ( 10.325 10.325 0.000) 14.601 5.111 ( -3.643 -3.643 0.000) 5.153 5.411 ( 4.265 4.265 0.000) 6.032 5.829 ( 23.785 23.785 0.000) 33.637 6.168 ( -2.863 -2.863 0.000) 4.049 6.352 ( -2.719 -2.719 0.000) 3.845 8.775 ( -2.459 -2.459 0.000) 3.477 9.191 ( 6.908 6.908 0.000) 9.770 9.791 ( 8.094 8.094 0.000) 11.446 10.029 ( -0.936 -0.936 0.000) 1.324 10.256 ( 2.596 2.596 0.000) 3.671 10.417 ( 9.818 9.818 0.000) 13.885 12.267 ( -14.310 -14.310 0.000) 20.238 12.504 ( 2.884 2.884 0.000) 4.079 14.085 ( -6.266 -6.266 0.000) 8.861 14.496 ( 4.641 4.641 0.000) 6.563 15.783 ( 2.737 2.737 0.000) 3.871 16.219 ( 22.403 22.403 0.000) 31.682 20.577 ( -3.444 -3.444 0.000) 4.871 ======================= Grid point 2 (3/147) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 14.318 14.318 0.000) 20.249 1.599 ( 18.325 18.325 0.000) 25.916 3.042 ( 29.659 29.659 0.000) 41.945 3.776 ( 1.752 1.752 0.000) 2.478 4.109 ( 7.536 7.536 0.000) 10.658 4.454 ( 10.359 10.359 0.000) 14.650 4.873 ( -8.616 -8.616 0.000) 12.185 5.616 ( 5.568 5.568 0.000) 7.874 6.023 ( -4.996 -4.996 0.000) 7.066 6.162 ( -6.916 -6.916 0.000) 9.780 6.959 ( 32.008 32.008 0.000) 45.266 8.714 ( -0.093 -0.093 0.000) 0.132 9.498 ( 7.550 7.550 0.000) 10.677 10.050 ( 3.108 3.108 0.000) 4.396 10.197 ( 11.900 11.900 0.000) 16.829 10.426 ( 6.149 6.149 0.000) 8.696 10.890 ( 13.849 13.849 0.000) 19.585 11.733 ( -11.043 -11.043 0.000) 15.617 12.664 ( 5.197 5.197 0.000) 7.350 13.826 ( -7.253 -7.253 0.000) 10.257 14.717 ( 7.528 7.528 0.000) 10.646 15.928 ( 4.581 4.581 0.000) 6.479 17.241 ( 28.500 28.500 0.000) 40.305 20.446 ( -2.507 -2.507 0.000) 3.545 ======================= Grid point 3 (4/147) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 11.034 11.034 0.000) 15.605 2.210 ( 12.801 12.801 0.000) 18.103 3.912 ( 15.247 15.247 0.000) 21.563 3.925 ( 5.829 5.829 0.000) 8.244 4.416 ( 7.124 7.124 0.000) 10.075 4.457 ( -12.437 -12.437 0.000) 17.589 4.722 ( 3.017 3.017 0.000) 4.266 5.689 ( -12.031 -12.031 0.000) 17.014 5.799 ( 3.537 3.537 0.000) 5.003 5.917 ( -5.328 -5.328 0.000) 7.535 8.156 ( 28.608 28.608 0.000) 40.458 8.804 ( 5.079 5.079 0.000) 7.183 9.726 ( 4.845 4.845 0.000) 6.852 10.291 ( 8.310 8.310 0.000) 11.752 10.619 ( 8.784 8.784 0.000) 12.422 10.656 ( 4.102 4.102 0.000) 5.801 11.443 ( 14.311 14.311 0.000) 20.239 11.562 ( 3.704 3.704 0.000) 5.238 12.881 ( 5.600 5.600 0.000) 7.919 13.521 ( -8.379 -8.379 0.000) 11.850 15.116 ( 13.014 13.014 0.000) 18.405 16.116 ( 4.820 4.820 0.000) 6.817 18.329 ( 26.962 26.962 0.000) 38.130 20.425 ( 1.502 1.502 0.000) 2.123 ======================= Grid point 4 (5/147) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 8.005 8.005 0.000) 11.321 2.566 ( 5.517 5.517 0.000) 7.802 3.902 ( -12.106 -12.106 0.000) 17.121 4.267 ( 8.370 8.370 0.000) 11.837 4.269 ( 4.405 4.405 0.000) 6.229 4.470 ( -7.640 -7.640 0.000) 10.804 4.706 ( -3.104 -3.104 0.000) 4.390 5.308 ( -4.038 -4.038 0.000) 5.711 5.713 ( -5.156 -5.156 0.000) 7.291 5.875 ( 0.363 0.363 0.000) 0.513 9.108 ( 20.105 20.105 0.000) 28.433 9.118 ( 11.106 11.106 0.000) 15.707 9.903 ( 4.014 4.014 0.000) 5.677 10.606 ( 7.351 7.351 0.000) 10.395 10.741 ( 1.598 1.598 0.000) 2.259 10.811 ( 0.637 0.637 0.000) 0.901 11.955 ( 13.988 13.988 0.000) 19.782 11.969 ( 12.550 12.550 0.000) 17.748 13.058 ( 3.016 3.016 0.000) 4.265 13.202 ( -7.728 -7.728 0.000) 10.930 15.662 ( 14.040 14.040 0.000) 19.856 16.282 ( 3.585 3.585 0.000) 5.070 19.282 ( 21.942 21.942 0.000) 31.031 20.530 ( 3.122 3.122 0.000) 4.415 ======================= Grid point 5 (6/147) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 4.726 4.726 0.000) 6.683 2.653 ( -0.450 -0.450 0.000) 0.637 3.519 ( -5.858 -5.858 0.000) 8.285 3.944 ( -15.155 -15.155 0.000) 21.432 4.351 ( 0.988 0.988 0.000) 1.397 4.546 ( -4.368 -4.368 0.000) 6.177 4.639 ( 9.891 9.891 0.000) 13.989 5.255 ( -3.394 -3.394 0.000) 4.800 5.594 ( 0.709 0.709 0.000) 1.002 5.834 ( -2.337 -2.337 0.000) 3.304 9.634 ( 14.925 14.925 0.000) 21.106 9.695 ( 10.476 10.476 0.000) 14.815 10.004 ( 0.906 0.906 0.000) 1.282 10.659 ( -8.292 -8.292 0.000) 11.727 10.827 ( 2.640 2.640 0.000) 3.733 10.830 ( 3.945 3.945 0.000) 5.579 12.396 ( 9.415 9.415 0.000) 13.315 12.495 ( 12.852 12.852 0.000) 18.176 12.937 ( -6.101 -6.101 0.000) 8.629 13.085 ( -1.883 -1.883 0.000) 2.663 16.122 ( 9.105 9.105 0.000) 12.876 16.379 ( 1.205 1.205 0.000) 1.705 20.004 ( 15.172 15.172 0.000) 21.457 20.596 ( -0.535 -0.535 0.000) 0.757 ======================= Grid point 6 (7/147) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( -2.140 -2.140 0.000) 3.026 2.594 ( 2.140 2.140 0.000) 3.026 3.513 ( -5.795 -5.795 0.000) 8.195 3.513 ( 5.795 5.795 0.000) 8.195 4.409 ( -2.455 -2.455 0.000) 3.472 4.409 ( 2.455 2.455 0.000) 3.472 5.001 ( -8.520 -8.520 0.000) 12.049 5.001 ( 8.520 8.520 0.000) 12.049 5.710 ( -3.755 -3.755 0.000) 5.311 5.710 ( 3.755 3.755 0.000) 5.311 9.956 ( -3.594 -3.594 0.000) 5.083 9.956 ( 3.594 3.594 0.000) 5.083 10.212 ( -14.074 -14.074 0.000) 19.904 10.212 ( 14.074 14.074 0.000) 19.904 10.898 ( -0.403 -0.403 0.000) 0.571 10.898 ( 0.403 0.403 0.000) 0.571 12.701 ( -6.601 -6.601 0.000) 9.335 12.701 ( 6.601 6.601 0.000) 9.335 12.900 ( -7.738 -7.738 0.000) 10.944 12.900 ( 7.738 7.738 0.000) 10.944 16.352 ( -2.965 -2.965 0.000) 4.194 16.352 ( 2.965 2.965 0.000) 4.194 20.445 ( -7.577 -7.577 0.000) 10.715 20.445 ( 7.577 7.577 0.000) 10.715 ======================= Grid point 13 (8/147) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 0.000 7.160 -6.616) 9.749 2.683 ( 0.000 8.314 3.660) 9.084 3.885 ( 0.000 8.688 27.343) 28.690 4.145 ( 0.000 5.632 -1.356) 5.793 4.160 ( 0.000 2.613 -1.460) 2.993 4.820 ( -0.000 -5.116 -23.995) 24.534 5.529 ( 0.000 6.524 4.624) 7.996 6.286 ( 0.000 8.155 0.377) 8.164 6.483 ( 0.000 5.510 5.361) 7.688 6.494 ( -0.000 -1.606 -0.436) 1.664 7.683 ( 0.000 16.480 8.510) 18.548 8.284 ( 0.000 8.845 -16.780) 18.969 9.591 ( -0.000 -7.529 1.762) 7.733 9.956 ( 0.000 3.609 -0.464) 3.638 10.245 ( -0.000 -3.760 -6.704) 7.686 10.882 ( 0.000 3.192 3.487) 4.727 10.885 ( 0.000 5.222 0.432) 5.240 12.071 ( 0.000 10.113 5.115) 11.333 12.692 ( 0.000 1.132 -5.478) 5.594 13.753 ( -0.000 -3.964 -1.825) 4.364 13.783 ( -0.000 -8.334 5.334) 9.895 15.495 ( -0.000 -2.496 1.261) 2.797 19.020 ( 0.000 20.807 4.223) 21.232 20.237 ( 0.000 3.575 -8.583) 9.298 ======================= Grid point 14 (9/147) ======================= q-point: ( 0.41 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 8.890 -1.120 -2.399) 9.275 2.852 ( 6.712 2.147 -0.698) 7.081 3.888 ( -8.075 2.280 19.764) 21.471 4.161 ( -1.225 -2.575 -7.624) 8.140 4.343 ( 5.809 5.485 9.583) 12.476 4.729 ( 4.211 -6.633 -20.552) 22.002 5.550 ( -6.502 1.104 2.827) 7.176 6.003 ( -31.024 0.967 0.041) 31.039 6.247 ( -18.288 -1.394 0.734) 18.356 6.504 ( -3.863 -1.807 9.268) 10.202 8.147 ( 25.296 -2.822 11.622) 27.981 8.493 ( 11.753 1.334 -16.330) 20.164 9.532 ( 6.680 -4.009 9.240) 12.086 10.055 ( 6.516 -1.312 1.513) 6.817 10.256 ( 3.319 2.320 -11.696) 12.377 10.789 ( -4.587 1.821 -2.010) 5.329 11.191 ( 14.834 0.338 1.049) 14.875 12.258 ( 2.320 6.685 -3.699) 7.985 12.640 ( -1.487 -4.881 0.595) 5.137 13.680 ( -2.910 0.861 3.197) 4.408 13.982 ( 27.182 -0.679 0.162) 27.191 15.583 ( 10.303 0.472 -0.035) 10.314 19.280 ( 3.838 1.954 1.445) 4.542 20.231 ( -0.160 -3.722 -1.625) 4.064 ======================= Grid point 15 (10/147) ======================= q-point: (-0.59 -0.01 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 14.292 -7.666 4.623) 16.864 3.001 ( 9.840 -4.039 -9.007) 13.938 3.737 ( -7.908 -0.292 17.953) 19.620 4.012 ( -2.647 -7.548 -8.186) 11.445 4.466 ( -3.169 2.927 -1.626) 4.610 4.768 ( 8.009 -2.540 -3.645) 9.158 5.247 ( -20.068 -7.535 -2.880) 21.629 5.459 ( -22.628 4.359 3.790) 23.354 5.854 ( -13.066 -3.067 3.437) 13.855 6.299 ( -6.367 -7.939 11.703) 15.509 8.400 ( 17.349 -11.381 4.110) 21.152 8.756 ( 25.488 -14.236 -6.889) 29.996 9.690 ( 10.000 1.871 9.445) 13.881 10.104 ( 5.938 -5.501 2.531) 8.481 10.463 ( 7.263 6.009 -10.510) 14.118 10.767 ( 2.118 -1.957 -6.391) 7.011 11.436 ( 16.302 -6.454 1.705) 17.616 12.313 ( 1.125 -8.383 -8.266) 11.827 12.597 ( 3.570 3.221 4.091) 6.313 13.651 ( -6.037 4.521 1.746) 7.742 14.683 ( 37.919 3.535 0.329) 38.084 15.842 ( 12.631 0.849 0.344) 12.664 19.260 ( 9.658 -16.235 -2.974) 19.123 20.107 ( 2.383 -10.528 5.764) 12.237 ======================= Grid point 16 (11/147) ======================= q-point: (-0.59 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 15.119 -11.952 10.922) 22.153 3.057 ( 9.735 -9.310 -20.593) 24.608 3.646 ( -3.033 2.963 23.023) 23.410 3.816 ( -1.242 -7.412 -7.822) 10.847 4.374 ( -15.218 9.344 -5.402) 18.657 4.804 ( -8.166 -2.778 -1.865) 8.825 4.850 ( 4.643 -4.557 -5.834) 8.738 5.231 ( -13.175 7.310 9.193) 17.650 5.739 ( 2.913 0.661 5.461) 6.224 6.007 ( -3.664 -10.133 12.210) 16.285 8.460 ( 14.828 -13.697 -1.096) 20.216 8.894 ( 26.505 -23.144 -0.324) 35.189 9.893 ( 9.468 -2.468 2.307) 10.053 10.093 ( 3.052 -4.234 7.134) 8.839 10.675 ( 5.391 1.479 -8.377) 10.071 10.778 ( 5.053 -4.672 -8.999) 11.329 11.571 ( 16.515 -12.598 1.427) 20.821 12.138 ( 1.444 -8.161 -1.042) 8.353 12.757 ( 6.718 -0.819 -2.415) 7.186 13.617 ( -8.891 7.410 1.501) 11.671 15.388 ( 26.558 -1.220 -2.625) 26.715 16.002 ( 7.212 -5.521 4.082) 9.958 19.114 ( 18.413 -24.048 -6.972) 31.080 19.965 ( 9.252 -14.167 11.846) 20.655 ======================= Grid point 21 (12/147) ======================= q-point: ( 0.41 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -13.195 10.950 -5.088) 17.885 2.510 ( -15.113 4.413 7.890) 17.610 3.620 ( -11.848 -3.062 18.609) 22.272 4.075 ( -5.130 4.320 -1.623) 6.901 4.164 ( -4.851 7.143 0.073) 8.635 4.835 ( -4.961 -0.878 -12.070) 13.079 5.343 ( -5.770 -9.127 0.752) 10.824 5.817 ( -7.188 -18.059 1.315) 19.481 6.234 ( -3.623 -15.552 -2.347) 16.140 6.331 ( -8.347 -7.087 0.853) 10.983 7.630 ( -25.162 30.767 5.225) 40.088 8.159 ( -13.255 9.113 -17.957) 24.108 9.722 ( 1.396 0.881 -2.486) 2.985 9.954 ( -3.101 8.602 -2.536) 9.489 10.372 ( 1.450 5.742 -0.817) 5.978 10.638 ( -2.470 -6.276 2.621) 7.236 11.036 ( -4.243 11.968 0.247) 12.701 11.878 ( -9.804 0.615 13.068) 16.348 12.652 ( -3.643 1.889 -6.564) 7.741 13.835 ( 6.945 -3.002 3.024) 8.149 14.215 ( 10.321 22.692 0.493) 24.934 15.662 ( 3.665 9.190 1.277) 9.976 18.517 ( -34.435 5.362 5.401) 35.266 20.087 ( -11.700 0.042 -16.133) 19.929 ======================= Grid point 22 (13/147) ======================= q-point: ( 0.41 -0.01 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( -14.182 19.942 -3.569) 24.729 2.265 ( -18.181 5.752 16.576) 25.267 3.403 ( -10.532 4.328 8.581) 14.258 4.124 ( -2.388 6.511 -11.805) 13.692 4.252 ( -6.766 13.367 7.225) 16.633 4.627 ( -10.967 -0.936 2.911) 11.385 4.884 ( -0.042 -20.486 3.489) 20.781 5.727 ( 4.094 4.505 -4.512) 7.577 5.881 ( 2.223 -13.866 -5.307) 15.012 6.014 ( -11.245 -4.774 -2.772) 12.527 7.734 ( -29.095 32.445 4.828) 43.846 8.110 ( -13.525 12.282 -18.061) 25.690 9.700 ( -4.475 2.739 -0.416) 5.263 10.103 ( -4.639 10.808 -8.429) 14.471 10.409 ( -5.740 3.453 8.187) 10.578 10.598 ( 1.856 0.410 -1.055) 2.174 11.146 ( -4.919 7.938 -6.544) 11.403 11.747 ( -5.859 2.126 19.553) 20.522 12.637 ( -4.086 4.014 -4.878) 7.523 13.886 ( 7.483 -6.215 4.269) 10.623 14.862 ( 3.631 21.946 3.130) 22.463 15.865 ( -2.571 7.547 -3.997) 8.919 18.032 ( -34.608 18.426 6.881) 39.807 19.853 ( -15.649 6.521 -22.296) 28.010 ======================= Grid point 25 (14/147) ======================= q-point: (-0.18 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -0.000 -25.499 2.468) 25.619 1.435 ( -0.000 -27.455 -11.470) 29.755 2.227 ( -0.000 -36.326 -20.723) 41.821 3.894 ( -0.000 -4.394 2.135) 4.885 3.903 ( -0.000 -5.996 2.510) 6.500 4.213 ( -0.000 -14.724 -9.708) 17.636 5.445 ( -0.000 -2.609 -4.547) 5.242 5.596 ( -0.000 -12.070 -0.077) 12.070 5.882 ( -0.000 -18.841 3.074) 19.090 6.193 ( -0.000 -6.410 -2.316) 6.816 6.443 ( -0.000 -2.107 0.175) 2.114 8.027 ( -0.000 -20.609 40.793) 45.703 9.683 ( -0.000 -4.158 1.997) 4.613 9.789 ( -0.000 -8.890 -1.568) 9.027 10.100 ( 0.000 8.069 -11.752) 14.256 10.385 ( -0.000 -7.290 -2.005) 7.560 11.025 ( 0.000 14.534 -46.439) 48.660 11.821 ( 0.000 12.796 21.749) 25.234 12.546 ( -0.000 -3.861 0.697) 3.923 14.165 ( 0.000 5.266 3.865) 6.532 14.293 ( 0.000 10.652 -12.253) 16.236 15.684 ( 0.000 3.710 -2.714) 4.597 16.760 ( -0.000 -42.823 -1.743) 42.858 20.044 ( -0.000 -23.316 46.408) 51.936 ======================= Grid point 26 (15/147) ======================= q-point: (-0.18 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 18.373 -18.373 -5.926) 26.650 0.985 ( 14.698 -14.698 -20.705) 29.338 1.857 ( 34.548 -34.548 -18.108) 52.106 3.795 ( 0.761 -0.761 -0.389) 1.144 3.906 ( 5.327 -5.327 1.224) 7.632 4.056 ( 7.631 -7.631 -6.401) 12.548 5.228 ( -7.431 7.431 -4.681) 11.504 5.551 ( -1.779 1.779 -10.154) 10.461 5.794 ( 20.199 -20.199 3.322) 28.758 6.129 ( -1.085 1.085 4.243) 4.512 6.368 ( -0.375 0.375 -1.386) 1.484 7.779 ( 22.992 -22.992 44.335) 54.980 9.589 ( -0.564 0.564 -2.119) 2.264 9.749 ( 7.375 -7.375 3.755) 11.086 10.216 ( -2.178 2.178 -5.784) 6.553 10.293 ( 3.083 -3.083 -3.378) 5.516 11.345 ( -29.579 29.579 -68.515) 80.276 11.967 ( -11.809 11.809 25.650) 30.607 12.515 ( 1.077 -1.077 -2.440) 2.876 14.145 ( -5.367 5.367 -2.294) 7.930 14.608 ( 1.799 -1.799 -11.345) 11.626 15.740 ( 2.712 -2.712 3.952) 5.507 16.265 ( 22.598 -22.598 -4.442) 32.266 19.604 ( 32.450 -32.450 68.369) 82.343 ======================= Grid point 28 (16/147) ======================= q-point: (-0.18 -0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 19.410 6.136 1.889) 20.445 1.936 ( 24.131 2.046 -10.394) 26.354 3.001 ( 18.277 18.561 -11.543) 28.492 3.917 ( 5.532 -1.037 -1.615) 5.855 4.185 ( 6.716 9.080 6.221) 12.894 4.547 ( 17.449 -0.050 -8.816) 19.550 5.324 ( 9.025 -22.798 3.091) 24.713 5.710 ( 5.050 -1.291 0.679) 5.257 6.074 ( 2.615 -2.118 -2.425) 4.148 6.285 ( 1.764 -15.660 2.585) 15.970 6.981 ( 27.556 31.658 -6.552) 42.479 8.394 ( 9.840 5.877 25.696) 28.136 9.710 ( 5.381 -3.495 -0.840) 6.471 9.983 ( -3.691 7.270 -0.756) 8.189 10.165 ( 10.891 9.413 -5.978) 15.587 10.544 ( 6.971 0.796 -2.602) 7.483 10.998 ( -1.932 10.261 -13.696) 17.221 11.624 ( 2.859 -5.998 10.864) 12.735 12.665 ( 5.513 2.496 3.249) 6.869 13.891 ( -8.398 -6.758 -5.741) 12.213 14.383 ( -8.887 21.099 -1.704) 22.958 15.712 ( -3.565 10.096 -0.572) 10.722 17.676 ( 41.346 7.745 -3.389) 42.202 20.285 ( 7.417 -2.253 21.297) 22.664 ======================= Grid point 29 (17/147) ======================= q-point: (-0.18 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 11.826 6.136 -5.587) 14.447 2.438 ( 17.704 5.997 -10.078) 21.236 3.522 ( 5.638 11.893 4.648) 13.958 4.110 ( 5.403 8.809 -8.244) 13.219 4.388 ( -0.807 3.101 5.866) 6.684 4.810 ( 14.507 -6.495 -5.942) 16.969 4.974 ( 6.227 -26.284 5.657) 27.597 5.716 ( -4.518 0.039 4.454) 6.344 5.897 ( -2.709 -20.445 0.950) 20.645 6.080 ( 4.592 -4.806 -10.633) 12.540 8.124 ( 22.616 32.064 -5.713) 39.651 8.666 ( 8.490 6.129 14.193) 17.638 9.763 ( 1.622 2.348 -0.815) 2.968 10.167 ( 0.308 13.699 -2.747) 13.975 10.567 ( 10.460 8.352 2.831) 13.681 10.612 ( -1.543 1.137 5.218) 5.559 11.293 ( 5.570 16.176 -1.898) 17.213 11.770 ( 15.551 0.825 -0.446) 15.579 12.820 ( 2.396 4.125 3.832) 6.119 13.604 ( -7.240 -6.825 -7.070) 12.206 14.762 ( -3.546 30.492 -0.428) 30.700 15.899 ( -2.396 14.025 0.798) 14.250 18.590 ( 31.989 12.303 -3.392) 34.441 20.356 ( 3.546 -0.023 9.399) 10.045 ======================= Grid point 30 (18/147) ======================= q-point: (-0.18 -0.02 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 6.069 7.026 -9.509) 13.289 2.788 ( 9.340 2.386 -14.741) 17.613 3.772 ( 0.528 9.040 15.585) 18.025 4.150 ( 0.358 -17.470 0.757) 17.490 4.389 ( -2.536 3.750 -2.452) 5.148 4.676 ( 3.426 -9.734 5.052) 11.490 4.774 ( 1.392 -15.356 -3.776) 15.874 5.426 ( -2.509 -12.152 5.064) 13.402 5.672 ( -4.506 -0.109 -3.802) 5.897 6.042 ( 0.622 -4.584 -11.746) 12.624 8.888 ( 5.111 16.956 4.514) 18.276 9.134 ( 16.686 18.515 1.747) 24.985 9.864 ( -2.260 8.039 -4.205) 9.350 10.410 ( -4.068 11.492 -2.234) 12.394 10.625 ( 2.830 1.918 12.066) 12.541 10.854 ( 6.412 4.136 3.227) 8.284 11.755 ( 4.995 18.569 -2.412) 19.379 12.171 ( 17.118 6.627 -0.832) 18.375 12.842 ( -9.224 3.828 0.913) 10.029 13.394 ( 0.270 -7.202 -4.047) 8.266 15.364 ( 1.408 31.339 -0.343) 31.373 16.122 ( -1.381 11.914 0.749) 12.017 19.357 ( 19.082 15.464 -2.317) 24.670 20.426 ( -1.192 4.142 4.026) 5.898 ======================= Grid point 31 (19/147) ======================= q-point: (-0.18 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 1.011 6.625 -11.170) 13.026 2.896 ( 3.332 -2.872 -18.800) 19.308 3.732 ( 2.630 -14.327 6.817) 16.083 3.997 ( -0.963 2.456 15.843) 16.061 4.116 ( -2.130 -17.115 3.403) 17.580 4.420 ( -5.277 -9.139 5.411) 11.860 4.801 ( 5.197 5.867 -8.583) 11.623 5.239 ( -4.674 -4.311 3.504) 7.261 5.650 ( 0.016 2.996 -6.785) 7.417 5.931 ( -3.639 -3.466 -10.690) 11.813 9.261 ( -0.650 17.287 10.184) 20.074 9.692 ( 6.707 13.143 1.016) 14.790 9.970 ( -3.995 10.057 -8.301) 13.639 10.407 ( -8.161 2.115 3.537) 9.142 10.788 ( 4.957 3.833 6.135) 8.769 10.985 ( 3.905 -0.465 1.456) 4.194 12.149 ( -1.169 18.055 -2.321) 18.241 12.629 ( 5.427 6.744 -0.391) 8.665 12.671 ( -5.685 5.420 -0.998) 7.917 13.278 ( 1.338 -8.674 -0.958) 8.829 15.926 ( 1.594 21.687 0.073) 21.746 16.274 ( -2.625 6.934 -0.089) 7.415 19.914 ( 5.789 16.983 -0.454) 17.948 20.437 ( -8.012 5.551 0.546) 9.762 ======================= Grid point 32 (20/147) ======================= q-point: ( 0.82 -0.02 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( -3.731 3.731 -11.218) 12.397 2.880 ( 3.538 -3.538 -20.002) 20.618 3.640 ( 9.776 -9.776 6.495) 15.275 3.786 ( 8.240 -8.240 5.402) 12.844 4.132 ( -0.732 0.732 8.703) 8.764 4.239 ( -1.637 1.637 11.251) 11.487 5.016 ( -1.066 1.066 -1.771) 2.325 5.046 ( -0.708 0.708 -3.953) 4.078 5.734 ( -1.919 1.919 -5.546) 6.175 5.813 ( -1.063 1.063 -11.121) 11.222 9.444 ( -12.051 12.051 13.248) 21.586 9.858 ( -8.129 8.129 -3.518) 12.023 10.135 ( -2.336 2.336 0.907) 3.425 10.250 ( -3.198 3.198 -2.630) 5.231 10.887 ( 1.002 -1.002 4.422) 4.644 11.010 ( 2.284 -2.284 0.911) 3.356 12.412 ( -12.255 12.255 -1.469) 17.394 12.441 ( -9.399 9.399 -2.753) 13.574 12.984 ( 1.393 -1.393 2.480) 3.167 13.105 ( 6.547 -6.547 -2.008) 9.474 16.197 ( -6.957 6.957 1.811) 10.005 16.279 ( -4.472 4.472 -2.060) 6.652 20.190 ( -10.800 10.800 3.871) 15.756 20.359 ( -6.431 6.431 -4.308) 10.064 ======================= Grid point 37 (21/147) ======================= q-point: ( 0.22 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 0.000 22.252 -7.053) 23.343 1.934 ( 0.000 23.636 7.368) 24.758 2.787 ( 0.000 21.810 21.381) 30.542 4.003 ( 0.000 6.578 -5.636) 8.662 4.023 ( 0.000 6.035 -2.098) 6.389 4.549 ( 0.000 19.475 9.943) 21.867 5.534 ( 0.000 3.891 -7.661) 8.592 5.847 ( 0.000 13.248 0.108) 13.249 6.077 ( 0.000 4.900 1.470) 5.116 6.483 ( 0.000 1.926 -0.204) 1.937 6.554 ( 0.000 26.881 8.171) 28.095 8.326 ( 0.000 11.666 -29.650) 31.863 9.776 ( 0.000 5.325 -1.306) 5.483 9.898 ( -0.000 -4.758 -3.869) 6.133 10.050 ( 0.000 9.570 15.779) 18.455 10.549 ( 0.000 9.385 1.271) 9.471 10.884 ( -0.000 -5.172 18.299) 19.016 11.689 ( 0.000 0.646 -12.835) 12.851 12.640 ( 0.000 5.549 -3.001) 6.309 14.046 ( -0.000 -6.851 -3.154) 7.542 14.071 ( -0.000 -12.291 9.749) 15.688 15.604 ( -0.000 -4.365 2.225) 4.900 17.604 ( 0.000 43.002 3.065) 43.111 20.314 ( 0.000 7.780 -23.689) 24.933 ======================= Grid point 38 (22/147) ======================= q-point: ( 0.22 -0.03 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 2.462 14.281 -5.191) 15.393 2.355 ( 2.400 18.939 8.570) 20.926 3.258 ( 13.538 9.276 14.034) 21.593 4.036 ( -1.339 6.404 0.717) 6.582 4.278 ( 7.444 3.208 -6.594) 10.449 4.897 ( -2.996 17.213 5.867) 18.430 5.455 ( -15.032 2.894 -11.584) 19.196 5.794 ( -14.574 4.779 0.214) 15.339 6.152 ( -3.045 4.573 11.313) 12.577 6.307 ( -18.158 0.458 -1.011) 18.192 7.489 ( 31.946 23.869 6.586) 40.418 8.564 ( 4.413 8.182 -18.310) 20.535 9.746 ( 0.122 -4.378 -0.521) 4.410 9.943 ( 8.050 1.688 3.010) 8.759 10.383 ( 8.978 9.767 0.067) 13.267 10.633 ( -3.351 2.561 -0.596) 4.259 10.997 ( 14.072 3.202 3.743) 14.909 11.796 ( -2.512 13.144 -4.363) 14.075 12.761 ( 2.008 3.684 -3.752) 5.629 13.721 ( -5.606 -8.668 7.021) 12.484 14.210 ( 24.230 -8.653 -0.031) 25.729 15.640 ( 11.120 -3.502 0.801) 11.685 18.423 ( 5.300 34.698 3.559) 35.281 20.381 ( -1.886 2.683 -11.518) 11.976 ======================= Grid point 39 (23/147) ======================= q-point: ( 0.22 -0.03 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 4.782 6.604 1.770) 8.343 2.731 ( 3.394 12.513 12.540) 18.037 3.583 ( 10.375 0.831 -3.102) 10.861 4.218 ( 6.591 5.349 6.669) 10.795 4.358 ( -0.872 -1.988 -5.760) 6.155 5.012 ( -12.021 4.477 -4.668) 13.651 5.099 ( -26.068 7.822 -0.961) 27.234 5.609 ( -4.273 -6.172 -3.896) 8.458 5.856 ( -21.333 -1.634 1.271) 21.433 6.140 ( -5.261 1.038 14.445) 15.408 8.446 ( 28.403 9.580 4.756) 30.350 8.862 ( 9.606 11.957 -11.296) 19.048 9.709 ( 8.009 -7.634 3.316) 11.551 10.173 ( 11.592 0.130 3.092) 11.998 10.585 ( 3.043 0.460 -11.700) 12.097 10.751 ( 5.043 7.760 -3.054) 9.745 11.404 ( 17.549 4.612 3.213) 18.427 12.086 ( 1.968 16.803 -1.434) 16.979 12.789 ( 1.719 -6.189 -1.749) 6.657 13.511 ( -4.944 -1.957 5.898) 7.941 14.691 ( 36.309 -3.349 -0.060) 36.463 15.854 ( 14.980 -1.931 -0.163) 15.104 19.111 ( 9.757 20.941 2.811) 23.272 20.379 ( 0.682 -1.658 -5.135) 5.439 ======================= Grid point 40 (24/147) ======================= q-point: ( 0.22 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 7.034 0.665 6.167) 9.379 2.932 ( -0.767 5.538 19.343) 20.135 3.742 ( 8.929 -3.354 -15.762) 18.423 4.194 ( -14.347 2.871 -2.392) 14.826 4.323 ( -4.569 -3.471 -5.405) 7.883 4.749 ( -4.605 2.966 3.310) 6.400 4.769 ( -24.011 0.247 3.269) 24.234 5.338 ( -6.149 -6.898 -7.277) 11.762 5.633 ( -2.483 0.011 6.144) 6.627 6.010 ( -4.740 -3.894 13.581) 14.902 8.917 ( 18.724 -2.295 -4.827) 19.472 9.386 ( 17.464 7.223 -4.443) 19.414 9.753 ( 12.176 -7.138 8.372) 16.410 10.310 ( 7.311 -5.701 0.441) 9.281 10.715 ( 3.763 5.768 -11.455) 13.366 10.951 ( 3.829 3.530 -4.144) 6.655 11.792 ( 18.560 -1.295 3.441) 18.920 12.494 ( 6.311 15.383 -1.428) 16.688 12.601 ( 1.803 -14.175 1.415) 14.359 13.420 ( -6.062 1.597 2.730) 6.837 15.380 ( 34.356 0.669 -0.035) 34.363 16.091 ( 11.849 -1.821 0.108) 11.988 19.602 ( 14.534 5.610 0.939) 15.608 20.331 ( 4.516 -8.698 -1.102) 9.862 ======================= Grid point 41 (25/147) ======================= q-point: (-0.78 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 7.039 -3.943 7.868) 11.269 2.951 ( -3.490 2.471 23.071) 23.464 3.797 ( 1.640 0.725 -17.038) 17.132 3.967 ( -15.732 2.176 -11.649) 19.696 4.154 ( -1.229 2.525 -4.121) 4.987 4.348 ( -16.573 0.554 1.956) 16.697 4.897 ( 6.539 4.481 6.104) 10.004 5.117 ( -3.656 -7.285 -0.706) 8.182 5.665 ( 3.616 1.015 5.930) 7.019 5.835 ( -2.420 -6.021 11.448) 13.159 9.156 ( 17.015 -9.765 -11.206) 22.593 9.615 ( 15.745 -13.597 4.442) 21.272 9.983 ( 10.980 4.558 3.049) 12.273 10.244 ( 0.862 -8.999 -0.533) 9.056 10.882 ( 1.654 4.211 -7.960) 9.156 11.034 ( 0.260 1.149 -3.737) 3.918 12.072 ( 18.637 -6.648 2.491) 19.943 12.341 ( 4.061 -16.161 3.843) 17.100 12.898 ( 6.687 9.836 -3.493) 12.396 13.289 ( -9.494 0.845 2.705) 9.908 15.930 ( 20.535 -1.252 -1.252) 20.611 16.189 ( 5.751 -6.427 1.692) 8.789 19.894 ( 17.509 -7.951 -3.429) 19.534 20.228 ( 7.503 -12.763 4.284) 15.413 ======================= Grid point 47 (26/147) ======================= q-point: ( 0.22 -0.03 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -20.484 13.092 2.621) 24.451 1.439 ( -26.527 3.534 13.110) 29.800 2.523 ( -31.091 25.284 12.354) 41.935 3.833 ( -3.131 -0.234 2.434) 3.973 4.030 ( -8.035 6.266 -1.918) 10.368 4.260 ( -12.492 5.598 5.507) 14.755 5.185 ( -3.454 -18.051 3.015) 18.624 5.597 ( -5.520 2.959 3.942) 7.401 6.043 ( -2.401 1.868 -6.848) 7.493 6.215 ( -7.409 -4.493 -3.817) 9.468 6.498 ( -18.160 18.933 7.674) 27.334 8.157 ( -15.476 10.720 -35.988) 40.615 9.616 ( -3.440 -2.930 3.855) 5.940 9.916 ( -9.385 9.286 -4.582) 13.975 10.124 ( 5.454 1.814 11.342) 12.715 10.399 ( -7.158 2.144 3.462) 8.235 11.039 ( 4.674 2.696 36.876) 37.269 11.719 ( 11.327 -9.481 -20.732) 25.456 12.568 ( -4.141 2.315 -1.416) 4.951 14.035 ( 6.415 -6.798 4.324) 10.299 14.539 ( 6.840 15.338 5.453) 17.658 15.762 ( 1.124 7.000 -1.053) 7.167 16.881 ( -38.889 13.125 3.390) 41.184 20.069 ( -16.109 2.732 -39.299) 42.560 ======================= Grid point 49 (27/147) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -0.000 -14.377 7.373) 16.158 2.461 ( -0.000 -14.507 -7.153) 16.174 3.658 ( -0.000 -14.914 -27.168) 30.992 4.035 ( -0.000 -5.736 2.643) 6.316 4.082 ( -0.000 -5.293 2.614) 5.904 4.841 ( -0.000 -4.221 14.854) 15.442 5.403 ( -0.000 -4.780 -0.169) 4.783 6.094 ( -0.000 -11.531 -0.299) 11.535 6.319 ( -0.000 -11.061 -1.566) 11.171 6.503 ( -0.000 -0.596 0.437) 0.739 7.245 ( -0.000 -27.183 -5.407) 27.715 8.056 ( -0.000 -14.489 20.657) 25.232 9.723 ( 0.000 5.607 3.745) 6.742 9.859 ( -0.000 -6.001 1.436) 6.170 10.312 ( 0.000 1.446 -0.371) 1.493 10.753 ( -0.000 -8.095 -1.541) 8.240 10.868 ( 0.000 3.413 -2.434) 4.192 11.875 ( -0.000 -9.249 -12.841) 15.825 12.634 ( -0.000 -4.067 6.552) 7.712 13.848 ( 0.000 5.610 3.653) 6.694 13.997 ( 0.000 12.969 -6.338) 14.435 15.566 ( 0.000 4.610 -2.440) 5.216 18.467 ( -0.000 -35.473 -5.214) 35.854 20.089 ( -0.000 -12.018 17.016) 20.833 ======================= Grid point 50 (28/147) ======================= q-point: (-0.37 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 13.505 -16.707 4.379) 21.924 2.171 ( 3.838 -19.436 -13.169) 23.789 3.326 ( 3.402 -19.022 -18.201) 26.546 3.981 ( 6.189 -4.618 -1.916) 7.956 4.050 ( 7.431 -6.800 5.402) 11.430 4.645 ( -0.772 -13.050 -0.504) 13.083 5.266 ( -14.640 -2.706 2.245) 15.056 5.688 ( -5.057 -5.543 1.632) 7.679 6.070 ( -2.403 -11.256 3.877) 12.145 6.226 ( -17.128 -3.800 3.964) 17.986 7.109 ( 30.811 -27.587 -4.761) 41.630 7.868 ( 11.742 -16.786 23.159) 30.919 9.687 ( -1.398 -4.052 2.380) 4.902 9.905 ( 9.085 -3.368 6.303) 11.559 10.338 ( 3.377 -2.436 -8.016) 9.033 10.592 ( 0.250 -4.464 -2.227) 4.995 11.048 ( 2.387 6.271 8.354) 10.715 11.744 ( -1.258 -2.644 -22.011) 22.205 12.582 ( 1.753 -2.878 3.712) 5.014 13.966 ( -1.526 6.243 -0.814) 6.478 14.438 ( 18.324 12.433 -3.228) 22.378 15.727 ( 6.039 2.491 -0.823) 6.584 17.770 ( 8.768 -41.484 -5.653) 42.776 19.770 ( 2.247 -21.501 26.913) 34.520 ======================= Grid point 51 (29/147) ======================= q-point: (-0.37 -0.03 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 18.001 -18.001 4.878) 25.921 1.955 ( 12.689 -12.689 -22.146) 28.504 3.163 ( 14.369 -14.369 -11.476) 23.337 4.045 ( 5.935 -5.935 12.227) 14.830 4.061 ( 11.430 -11.430 -7.491) 17.816 4.462 ( 5.266 -5.266 -6.607) 9.955 4.977 ( -9.607 9.607 -3.723) 14.087 5.737 ( 5.998 -5.998 2.192) 8.761 5.866 ( 0.755 -0.755 10.120) 10.176 5.965 ( -6.653 6.653 5.978) 11.147 7.153 ( 30.095 -30.095 -5.020) 42.856 7.826 ( 15.924 -15.924 23.034) 32.214 9.627 ( 2.641 -2.641 1.210) 3.927 9.962 ( 9.010 -9.010 8.118) 15.108 10.348 ( 1.430 -1.430 -9.506) 9.719 10.564 ( 4.514 -4.514 -2.818) 6.978 11.134 ( -3.154 3.154 15.916) 16.530 11.713 ( -2.815 2.815 -26.794) 27.088 12.576 ( 1.849 -1.849 1.307) 2.923 14.010 ( -5.038 5.038 -2.888) 7.687 14.872 ( 4.033 -4.033 -6.656) 8.765 15.780 ( 5.100 -5.100 6.875) 9.964 17.413 ( 27.914 -27.914 -8.085) 40.296 19.528 ( 17.145 -17.145 31.682) 39.896 ======================= Grid point 54 (30/147) ======================= q-point: (-0.37 -0.03 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 6.633 9.355 3.995) 12.144 2.744 ( 8.943 5.688 -3.368) 11.120 3.799 ( 6.856 -6.690 -19.450) 21.681 4.161 ( 2.772 1.169 7.716) 8.282 4.246 ( 4.276 7.004 -7.956) 11.430 4.835 ( -3.741 1.102 20.224) 20.597 5.472 ( 6.345 -6.931 -4.054) 10.234 5.941 ( 5.159 -26.848 -1.538) 27.383 6.261 ( 0.076 -18.972 1.501) 19.031 6.472 ( 4.973 -3.879 -5.586) 8.425 8.033 ( 14.798 28.855 -8.241) 33.459 8.375 ( 9.027 8.215 15.619) 19.822 9.643 ( -5.934 5.149 -1.368) 7.975 10.027 ( 3.588 7.204 0.496) 8.063 10.287 ( -4.917 3.686 6.826) 9.185 10.721 ( 4.816 -5.161 -1.342) 7.185 11.138 ( 4.785 14.784 -1.458) 15.608 12.083 ( 10.588 1.445 -5.818) 12.168 12.693 ( -0.066 0.313 5.539) 5.548 13.717 ( -4.577 -3.337 -4.249) 7.081 14.052 ( -6.286 25.917 0.589) 26.675 15.602 ( -2.275 10.309 -0.793) 10.587 19.058 ( 20.493 4.054 -4.189) 21.306 20.233 ( 3.599 -0.187 8.231) 8.985 ======================= Grid point 55 (31/147) ======================= q-point: (-0.37 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -1.123 13.821 -3.535) 14.310 3.009 ( 3.310 8.853 2.766) 9.847 3.729 ( 1.285 -7.601 -15.180) 17.026 4.124 ( -3.899 -2.723 11.231) 12.196 4.412 ( 2.500 -1.651 -3.194) 4.379 4.808 ( -1.566 3.194 6.935) 7.794 5.306 ( 4.201 -20.661 -3.250) 21.333 5.434 ( -4.408 -22.492 2.671) 23.075 5.890 ( -0.623 -14.494 -2.257) 14.682 6.394 ( -1.758 -6.895 -8.906) 11.399 8.550 ( -3.508 14.586 -2.147) 15.155 8.860 ( 3.848 25.306 7.169) 26.582 9.707 ( -3.614 10.805 -8.225) 14.052 10.205 ( -5.071 7.289 -2.881) 9.336 10.342 ( 5.744 6.129 12.447) 15.017 10.772 ( 1.649 2.656 3.412) 4.628 11.504 ( -0.302 17.328 -1.590) 17.404 12.338 ( 7.267 5.971 1.763) 9.569 12.613 ( -5.951 -0.999 -0.428) 6.049 13.599 ( 0.852 -5.442 -2.516) 6.056 14.651 ( -0.242 38.937 -0.061) 38.938 15.833 ( -0.116 14.246 -0.026) 14.246 19.400 ( 2.141 8.738 -1.051) 9.058 20.242 ( -3.626 1.767 1.199) 4.209 ======================= Grid point 56 (32/147) ======================= q-point: ( 0.63 -0.03 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( -6.880 14.443 -10.889) 19.352 3.191 ( -3.587 9.544 13.885) 17.227 3.600 ( 1.238 -6.428 -18.129) 19.275 3.951 ( -6.260 -4.481 10.907) 13.350 4.233 ( 5.314 -18.709 4.051) 19.866 4.829 ( -0.306 -16.773 -1.468) 16.840 4.914 ( -1.074 -1.213 2.604) 3.067 5.142 ( 1.193 -6.260 -3.877) 7.460 5.738 ( -0.279 -0.622 -3.667) 3.730 6.175 ( -6.754 -6.068 -10.554) 13.922 8.690 ( -9.527 13.920 2.997) 17.132 9.251 ( -12.617 24.076 2.174) 27.268 9.898 ( 0.381 10.906 -8.009) 13.537 10.190 ( -5.241 2.735 -0.785) 5.964 10.611 ( 4.792 7.909 8.201) 12.360 10.849 ( -2.388 5.240 6.085) 8.378 11.770 ( -7.491 17.935 -2.012) 19.541 12.340 ( -12.091 1.873 2.581) 12.504 12.706 ( 6.424 7.424 -1.527) 9.935 13.509 ( 3.541 -8.584 -0.926) 9.332 15.388 ( 0.536 32.815 0.712) 32.827 16.070 ( -1.918 10.315 -1.522) 10.601 19.499 ( -14.266 14.909 3.737) 20.970 20.191 ( -8.913 6.231 -5.889) 12.367 ======================= Grid point 57 (33/147) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( -11.560 11.560 -14.629) 21.938 3.236 ( -8.507 8.507 23.106) 26.051 3.573 ( 5.001 -5.001 -27.690) 28.579 3.794 ( 1.542 -1.542 14.245) 14.411 4.095 ( 10.613 -10.613 5.603) 16.021 4.597 ( 12.024 -12.024 -0.815) 17.024 4.930 ( -3.099 3.099 3.678) 5.721 5.110 ( 1.147 -1.147 -6.333) 6.537 5.785 ( -0.528 0.528 -4.482) 4.543 5.995 ( -2.890 2.890 -11.544) 12.246 8.731 ( -13.332 13.332 4.698) 19.432 9.353 ( -20.363 20.363 -0.295) 28.799 10.067 ( -6.873 6.873 0.485) 9.732 10.118 ( -1.028 1.028 -7.047) 7.195 10.756 ( -2.255 2.255 5.546) 6.397 10.868 ( -4.054 4.054 8.309) 10.096 11.889 ( -15.536 15.536 -1.373) 22.014 12.206 ( -6.009 6.009 -0.844) 8.540 12.873 ( -4.180 4.180 0.901) 5.979 13.440 ( 8.688 -8.688 -0.739) 12.309 15.763 ( -12.246 12.246 3.282) 17.627 16.131 ( -6.175 6.175 -4.483) 9.817 19.491 ( -19.505 19.505 6.247) 28.282 20.162 ( -10.234 10.234 -9.403) 17.260 ======================= Grid point 61 (34/147) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 0.000 30.275 -0.000) 30.275 0.679 ( 0.000 34.271 -0.000) 34.271 1.101 ( 0.000 53.300 -0.000) 53.300 3.833 ( 0.000 3.777 -0.000) 3.777 3.855 ( 0.000 5.666 -0.000) 5.666 3.855 ( 0.000 4.703 -0.000) 4.703 5.194 ( 0.000 4.813 -0.000) 4.813 5.403 ( 0.000 7.262 -0.000) 7.262 5.515 ( 0.000 16.548 -0.000) 16.548 6.212 ( -0.000 -1.964 0.000) 1.964 6.410 ( 0.000 1.334 -0.000) 1.334 8.803 ( -0.000 -3.172 0.000) 3.172 9.149 ( 0.000 10.340 -0.000) 10.340 9.647 ( 0.000 2.018 -0.000) 2.018 10.049 ( -0.000 -0.816 0.000) 0.816 10.249 ( 0.000 4.100 -0.000) 4.100 10.297 ( 0.000 8.468 -0.000) 8.468 12.423 ( -0.000 -16.361 0.000) 16.361 12.476 ( 0.000 2.881 -0.000) 2.881 14.262 ( -0.000 -4.134 0.000) 4.134 14.289 ( -0.000 -2.993 0.000) 2.993 15.709 ( -0.000 -1.978 0.000) 1.978 16.032 ( 0.000 29.094 -0.000) 29.094 20.642 ( -0.000 -1.112 0.000) 1.112 ======================= Grid point 62 (35/147) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -0.982 27.370 -0.000) 27.388 1.291 ( 12.419 25.044 -0.000) 27.954 2.406 ( 32.794 33.109 0.000) 46.601 3.803 ( -4.623 4.030 -0.000) 6.132 4.032 ( 1.457 12.250 -0.000) 12.337 4.203 ( 13.752 7.911 0.000) 15.865 5.144 ( -17.363 7.352 -0.000) 18.855 5.541 ( 1.548 8.502 -0.000) 8.641 6.117 ( -3.848 -2.992 -0.000) 4.875 6.320 ( -9.487 -0.767 -0.000) 9.518 6.345 ( 30.431 28.559 0.000) 41.734 8.729 ( -1.080 -1.801 -0.000) 2.100 9.401 ( 1.503 13.442 -0.000) 13.525 9.908 ( 14.048 4.177 0.000) 14.656 10.033 ( 2.095 1.892 0.000) 2.823 10.353 ( 1.079 7.063 -0.000) 7.145 10.635 ( 11.556 11.772 0.000) 16.496 11.965 ( -10.836 -14.571 -0.000) 18.159 12.584 ( 2.875 5.266 -0.000) 6.000 13.966 ( -7.908 -6.815 -0.000) 10.439 14.487 ( 15.684 -4.213 0.000) 16.240 15.773 ( 9.902 -2.617 0.000) 10.242 16.847 ( 11.903 39.150 -0.000) 40.920 20.536 ( -6.068 -1.176 -0.000) 6.181 ======================= Grid point 63 (36/147) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 4.182 18.180 -0.000) 18.655 1.963 ( 12.212 18.537 0.000) 22.198 3.466 ( 28.610 13.706 0.000) 31.724 3.858 ( 0.641 6.204 -0.000) 6.237 4.356 ( 0.398 17.579 -0.000) 17.583 4.520 ( 7.819 -2.384 0.000) 8.175 4.880 ( -21.110 7.592 -0.000) 22.434 5.739 ( 2.339 6.740 -0.000) 7.134 5.942 ( -10.736 -3.446 -0.000) 11.276 6.031 ( -9.532 -6.930 -0.000) 11.785 7.555 ( 33.065 29.072 0.000) 44.028 8.738 ( 1.883 2.829 0.000) 3.398 9.653 ( 2.173 7.583 -0.000) 7.889 10.105 ( 10.201 2.345 0.000) 10.467 10.412 ( 12.655 10.495 0.000) 16.440 10.561 ( 4.814 6.740 0.000) 8.283 11.125 ( 16.597 9.150 0.000) 18.952 11.623 ( -7.427 1.776 -0.000) 7.636 12.775 ( 4.998 5.792 0.000) 7.650 13.674 ( -7.355 -8.382 -0.000) 11.151 14.788 ( 20.536 0.430 0.000) 20.541 15.953 ( 11.805 -1.259 0.000) 11.872 17.883 ( 18.070 35.793 -0.000) 40.096 20.436 ( -2.865 0.901 -0.000) 3.004 ======================= Grid point 64 (37/147) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 5.781 11.791 -0.000) 13.132 2.439 ( 7.374 10.409 0.000) 12.756 4.049 ( 17.680 1.301 0.000) 17.728 4.059 ( 3.395 7.291 -0.000) 8.043 4.269 ( -14.698 -6.017 -0.000) 15.882 4.611 ( -6.367 10.080 -0.000) 11.922 4.772 ( -5.049 1.439 -0.000) 5.250 5.511 ( -16.604 -5.926 -0.000) 17.630 5.801 ( -3.960 -6.721 -0.000) 7.801 5.861 ( 0.739 2.474 -0.000) 2.582 8.641 ( 27.257 20.749 0.000) 34.256 8.940 ( 7.720 9.336 0.000) 12.114 9.813 ( 4.481 3.263 0.000) 5.543 10.400 ( 12.895 2.381 0.000) 13.113 10.710 ( 2.030 2.033 0.000) 2.874 10.765 ( 5.179 6.728 0.000) 8.490 11.605 ( 18.315 6.983 0.000) 19.601 11.824 ( 4.950 17.516 -0.000) 18.202 12.955 ( 5.651 0.286 0.000) 5.658 13.374 ( -8.431 -5.407 -0.000) 10.016 15.294 ( 24.055 5.780 0.000) 24.740 16.154 ( 9.895 -0.212 0.000) 9.898 18.869 ( 19.648 27.337 0.000) 33.665 20.468 ( 2.461 1.980 0.000) 3.159 ======================= Grid point 65 (38/147) ======================= q-point: ( 0.04 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 5.193 6.848 0.000) 8.595 2.647 ( 1.335 2.776 -0.000) 3.081 3.754 ( -18.101 -2.823 -0.000) 18.320 4.222 ( -1.050 -6.641 0.000) 6.724 4.363 ( -12.885 -3.977 -0.000) 13.485 4.425 ( 10.592 6.273 0.000) 12.310 4.649 ( -5.099 -1.861 -0.000) 5.428 5.308 ( -3.646 1.599 -0.000) 3.981 5.611 ( -2.072 -4.815 0.000) 5.242 5.864 ( -0.993 -1.703 -0.000) 1.971 9.298 ( 18.208 7.525 0.000) 19.702 9.467 ( 14.164 16.426 0.000) 21.690 9.938 ( 5.382 -1.171 0.000) 5.508 10.608 ( 9.541 -6.500 0.000) 11.545 10.789 ( 1.421 3.648 -0.000) 3.915 10.875 ( -4.106 5.922 -0.000) 7.206 12.092 ( 18.523 4.504 0.000) 19.062 12.316 ( 8.298 18.067 -0.000) 19.882 12.918 ( 4.157 -13.149 0.000) 13.791 13.213 ( -8.055 4.151 -0.000) 9.061 15.853 ( 19.412 6.246 0.000) 20.392 16.308 ( 6.299 -0.474 0.000) 6.317 19.670 ( 18.320 17.078 0.000) 25.046 20.552 ( 4.273 -1.722 0.000) 4.607 ======================= Grid point 66 (39/147) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 3.107 3.279 0.000) 4.517 2.637 ( -2.265 -1.219 -0.000) 2.572 3.526 ( -7.274 6.387 -0.000) 9.680 3.742 ( -17.459 -5.104 -0.000) 18.190 4.349 ( 4.013 -0.890 0.000) 4.111 4.448 ( -1.404 -5.558 0.000) 5.732 4.826 ( 9.106 8.970 0.000) 12.782 5.150 ( -6.936 -7.356 -0.000) 10.110 5.631 ( 4.126 2.606 0.000) 4.880 5.770 ( -2.392 -4.191 -0.000) 4.826 9.753 ( 17.106 0.641 0.000) 17.118 9.947 ( 3.712 -7.561 0.000) 8.423 9.973 ( 10.259 14.386 0.000) 17.669 10.427 ( -6.396 -13.106 0.000) 14.583 10.892 ( 0.382 4.023 -0.000) 4.041 10.922 ( -2.532 4.087 -0.000) 4.808 12.462 ( 16.050 -0.566 0.000) 16.060 12.714 ( 3.209 -14.557 0.000) 14.906 12.785 ( 5.931 14.868 -0.000) 16.008 13.090 ( -10.318 -0.264 -0.000) 10.322 16.230 ( 10.286 2.561 0.000) 10.600 16.359 ( 2.077 -3.329 0.000) 3.924 20.225 ( 14.637 7.113 0.000) 16.274 20.510 ( 0.667 -8.566 0.000) 8.592 ======================= Grid point 73 (40/147) ======================= q-point: ( 0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -0.000 -1.130 -4.956) 5.083 2.781 ( 0.000 1.772 0.390) 1.815 3.986 ( -0.000 1.547 22.344) 22.398 4.179 ( -0.000 -0.699 -0.230) 0.736 4.262 ( 0.000 6.652 5.375) 8.552 4.682 ( -0.000 -8.639 -25.842) 27.248 5.609 ( 0.000 1.183 3.155) 3.369 6.395 ( 0.000 0.964 -0.146) 0.975 6.449 ( -0.000 -1.006 0.165) 1.019 6.522 ( -0.000 -1.588 8.738) 8.881 7.828 ( -0.000 -1.927 11.994) 12.148 8.375 ( 0.000 -0.821 -15.568) 15.590 9.465 ( -0.000 -3.969 9.749) 10.526 9.988 ( -0.000 -0.434 0.379) 0.576 10.221 ( 0.000 1.632 -10.991) 11.112 10.939 ( 0.000 1.937 0.200) 1.947 10.943 ( 0.000 0.529 -0.585) 0.789 12.238 ( 0.000 6.502 -4.554) 7.938 12.658 ( -0.000 -4.589 0.639) 4.634 13.702 ( -0.000 -1.130 0.241) 1.156 13.709 ( 0.000 1.145 3.412) 3.599 15.477 ( 0.000 0.721 -0.061) 0.724 19.244 ( 0.000 1.873 1.605) 2.466 20.235 ( -0.000 -3.763 -1.795) 4.169 ======================= Grid point 74 (41/147) ======================= q-point: (-0.55 -0.05 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 9.256 -8.455 -1.034) 12.579 2.829 ( 7.235 -4.426 -4.705) 9.699 3.889 ( -6.708 -1.896 19.941) 21.124 4.068 ( -3.663 -6.908 -6.756) 10.333 4.442 ( 3.147 3.915 5.000) 7.088 4.596 ( 8.787 -6.378 -13.772) 17.537 5.509 ( -6.623 -5.146 0.782) 8.423 5.970 ( -27.726 -4.373 -1.547) 28.111 6.214 ( -20.276 -1.935 3.165) 20.612 6.402 ( -3.856 -8.587 12.444) 15.603 7.969 ( 25.727 -14.512 9.829) 31.130 8.357 ( 14.640 -15.138 -9.331) 23.034 9.533 ( 5.742 3.769 10.356) 12.427 9.990 ( 4.939 -4.924 1.757) 7.192 10.341 ( 4.860 5.317 -10.514) 12.745 10.789 ( -4.310 -1.688 -4.790) 6.661 11.149 ( 13.223 -4.401 0.368) 13.941 12.297 ( 0.456 -3.636 -13.283) 13.780 12.562 ( 0.531 -1.483 6.181) 6.379 13.737 ( -2.358 4.422 2.329) 5.526 14.034 ( 25.708 6.189 1.224) 26.471 15.619 ( 9.328 3.031 -0.832) 9.843 19.126 ( 4.366 -17.669 -2.109) 18.322 20.087 ( 0.085 -11.374 5.503) 12.636 ======================= Grid point 75 (42/147) ======================= q-point: (-0.55 -0.05 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 15.210 -12.610 5.129) 20.412 2.864 ( 10.038 -9.639 -14.712) 20.252 3.722 ( -5.443 -1.397 16.233) 17.178 3.840 ( -1.186 -9.855 -2.018) 10.129 4.511 ( 1.900 1.032 -8.121) 8.404 4.712 ( 7.789 -3.031 1.066) 8.426 5.089 ( -19.898 -8.149 -4.541) 21.976 5.538 ( -13.777 3.558 5.453) 15.238 5.784 ( -12.186 -3.574 5.528) 13.850 6.098 ( -4.987 -12.490 13.497) 19.053 8.132 ( 20.842 -15.978 5.239) 26.779 8.367 ( 25.853 -24.458 -3.015) 35.717 9.725 ( 7.465 0.254 4.943) 8.957 9.997 ( 6.320 -5.157 6.061) 10.163 10.556 ( 6.873 3.293 -8.324) 11.286 10.709 ( 1.108 -3.543 -8.854) 9.600 11.272 ( 14.024 -9.971 1.198) 17.249 12.137 ( -0.999 -8.424 -4.374) 9.545 12.643 ( 4.673 1.229 -3.936) 6.232 13.767 ( -6.222 7.074 2.126) 9.658 14.783 ( 33.719 6.603 -0.356) 34.361 15.847 ( 8.645 -0.996 1.439) 8.821 18.808 ( 12.864 -29.169 -6.187) 32.475 19.829 ( 4.621 -18.277 13.004) 22.902 ======================= Grid point 76 (43/147) ======================= q-point: (-0.55 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 15.231 -15.231 9.054) 23.365 2.858 ( 10.833 -10.833 -22.265) 27.027 3.680 ( 5.393 -5.393 -10.360) 12.864 3.697 ( -1.373 1.373 28.603) 28.669 4.572 ( -7.181 7.181 -6.678) 12.154 4.735 ( 2.622 -2.622 -4.288) 5.669 4.756 ( 2.821 -2.821 -5.746) 6.995 5.419 ( -12.066 12.066 9.206) 19.389 5.754 ( 1.769 -1.769 7.891) 8.278 5.819 ( 5.941 -5.941 13.244) 15.685 8.173 ( 15.954 -15.954 2.542) 22.705 8.387 ( 28.732 -28.732 -0.137) 40.633 9.795 ( 6.544 -6.544 -0.054) 9.254 10.019 ( 4.436 -4.436 10.973) 12.640 10.671 ( 1.514 -1.514 -8.321) 8.592 10.682 ( 4.890 -4.890 -10.007) 12.164 11.311 ( 13.422 -13.422 0.970) 19.007 12.032 ( 2.971 -2.971 -0.858) 4.288 12.709 ( 3.128 -3.128 -6.869) 8.171 13.773 ( -8.061 8.061 2.127) 11.597 15.289 ( 11.070 -11.070 -5.237) 16.509 15.868 ( 7.039 -7.039 7.295) 12.341 18.628 ( 24.824 -24.824 -8.951) 36.229 19.670 ( 15.294 -15.294 16.927) 27.465 ======================= Grid point 81 (44/147) ======================= q-point: ( 0.45 -0.05 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -10.437 16.864 0.114) 19.833 2.608 ( -16.357 5.413 8.987) 19.433 3.574 ( -7.212 -1.151 9.462) 11.952 4.153 ( -1.029 2.633 -11.937) 12.267 4.334 ( -2.575 9.111 6.984) 11.765 4.788 ( -4.228 -5.352 -5.562) 8.801 4.983 ( -9.423 -21.816 5.413) 24.373 5.639 ( 4.813 -5.509 -4.131) 8.402 5.865 ( -0.350 -15.442 -2.524) 15.651 6.224 ( -9.662 -5.685 1.636) 11.329 8.253 ( -24.050 31.927 4.838) 40.263 8.352 ( -11.417 10.158 -13.050) 20.095 9.775 ( -2.463 4.594 -0.173) 5.216 10.156 ( -2.125 11.278 -6.215) 13.051 10.495 ( 5.948 4.342 -2.675) 7.835 10.565 ( -7.179 0.812 3.804) 8.165 11.294 ( -8.978 14.561 -1.032) 17.137 11.913 ( -10.655 3.218 12.421) 16.678 12.711 ( -2.777 4.292 -6.365) 8.163 13.737 ( 7.394 -6.831 4.768) 11.138 14.773 ( 4.951 31.753 0.578) 32.141 15.876 ( 0.938 11.720 -1.350) 11.835 18.684 ( -31.183 12.140 5.676) 33.940 20.110 ( -10.476 2.797 -13.940) 17.660 ======================= Grid point 82 (45/147) ======================= q-point: ( 0.45 -0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( -16.865 16.865 -6.922) 24.835 2.405 ( -10.541 10.541 21.714) 26.338 3.493 ( -4.906 4.906 5.057) 8.585 4.203 ( -1.159 1.159 -20.564) 20.630 4.444 ( 2.334 -2.334 6.649) 7.423 4.614 ( 0.751 -0.751 7.515) 7.590 4.627 ( -3.023 3.023 5.525) 6.986 5.573 ( 11.624 -11.624 -5.947) 17.482 5.877 ( 0.968 -0.968 -3.913) 4.146 5.965 ( -5.034 5.034 -0.143) 7.120 8.332 ( -28.836 28.836 5.064) 41.093 8.336 ( -11.259 11.259 -13.329) 20.765 9.784 ( -5.524 5.524 1.158) 7.898 10.278 ( -5.600 5.600 -13.085) 15.295 10.485 ( -5.563 5.563 8.841) 11.834 10.606 ( -0.264 0.264 -1.752) 1.792 11.348 ( -12.403 12.403 -3.157) 17.823 11.834 ( -6.778 6.778 14.600) 17.465 12.731 ( -5.312 5.312 -5.545) 9.337 13.741 ( 8.445 -8.445 4.922) 12.918 15.197 ( -11.942 11.942 3.794) 17.309 15.999 ( -5.880 5.880 -5.508) 9.974 18.469 ( -25.950 25.950 6.613) 37.290 20.016 ( -9.865 9.865 -16.619) 21.699 ======================= Grid point 85 (46/147) ======================= q-point: (-0.14 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.000 -18.687 -11.043) 21.706 0.909 ( -0.000 -25.156 -19.422) 31.781 1.425 ( -0.000 -44.111 -26.004) 51.205 3.804 ( -0.000 -3.878 2.791) 4.778 3.823 ( -0.000 -3.741 1.714) 4.115 3.991 ( -0.000 -7.663 -9.310) 12.058 5.404 ( -0.000 -7.256 -0.081) 7.256 5.478 ( -0.000 -9.576 -2.715) 9.953 5.614 ( 0.000 15.164 -13.144) 20.068 6.160 ( -0.000 0.119 5.472) 5.473 6.408 ( -0.000 -1.327 0.155) 1.336 7.458 ( -0.000 -40.621 45.355) 60.886 9.620 ( -0.000 -2.224 2.485) 3.334 9.652 ( -0.000 -5.185 0.962) 5.274 10.218 ( 0.000 2.934 -4.241) 5.157 10.276 ( -0.000 -3.887 -2.513) 4.629 11.830 ( 0.000 78.961 -75.169) 109.019 12.095 ( 0.000 13.153 27.201) 30.215 12.526 ( 0.000 7.205 -12.256) 14.217 14.244 ( 0.000 2.835 4.286) 5.139 14.483 ( 0.000 8.761 -17.757) 19.801 15.741 ( 0.000 2.091 -3.007) 3.662 16.022 ( -0.000 -30.840 0.595) 30.846 19.122 ( -0.000 -86.870 84.955) 121.506 ======================= Grid point 88 (47/147) ======================= q-point: (-0.14 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 14.308 9.459 -10.761) 20.248 2.058 ( 21.069 10.498 -6.741) 24.485 3.355 ( 12.250 15.249 4.623) 20.098 4.010 ( 5.228 11.030 -10.572) 16.148 4.336 ( 8.885 6.066 3.623) 11.352 4.556 ( 8.292 1.105 -3.411) 9.034 4.860 ( 3.927 -22.129 0.962) 22.495 5.760 ( 0.873 4.581 -0.856) 4.741 5.947 ( -1.438 -15.307 0.547) 15.384 6.018 ( -0.705 -5.569 0.340) 5.624 7.617 ( 28.953 32.709 -5.479) 44.025 8.515 ( 7.586 6.268 18.911) 21.318 9.688 ( 4.982 1.293 -1.827) 5.462 10.160 ( 0.522 10.319 -3.615) 10.946 10.343 ( 12.054 8.318 3.563) 15.072 10.603 ( 3.755 4.603 -1.790) 6.205 11.236 ( 0.748 13.567 -5.834) 14.787 11.510 ( 9.533 -4.114 4.243) 11.216 12.735 ( 5.439 4.712 3.768) 8.123 13.760 ( -8.210 -7.241 -6.941) 12.962 14.808 ( -0.651 20.857 -1.967) 20.960 15.930 ( -0.285 10.724 2.247) 10.960 17.922 ( 35.539 18.113 -3.807) 40.070 20.260 ( 5.852 0.379 16.138) 17.171 ======================= Grid point 89 (48/147) ======================= q-point: (-0.14 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 9.739 8.275 -12.904) 18.162 2.573 ( 12.778 7.469 -10.263) 18.011 3.713 ( 5.460 8.496 15.106) 18.171 4.205 ( -5.815 -10.024 -2.024) 11.764 4.416 ( -0.603 6.900 -9.710) 11.927 4.607 ( 5.271 -6.083 8.513) 11.715 4.688 ( 6.253 -8.906 -1.376) 10.969 5.492 ( -5.633 -15.387 2.628) 16.595 5.785 ( -6.474 1.297 -0.933) 6.668 5.991 ( 4.404 -3.740 -8.693) 10.438 8.694 ( 18.642 25.793 -3.969) 32.071 8.811 ( 12.145 9.698 10.409) 18.705 9.841 ( 3.854 5.337 -2.417) 7.013 10.432 ( 1.947 12.943 -2.713) 13.367 10.611 ( 0.747 0.209 9.272) 9.304 10.718 ( 6.222 5.068 3.901) 8.923 11.615 ( 8.674 16.985 0.181) 19.073 11.847 ( 16.100 6.982 -4.228) 18.051 12.918 ( 1.358 5.742 3.683) 6.956 13.452 ( -6.453 -8.853 -6.513) 12.745 15.306 ( 5.253 24.253 -1.144) 24.841 16.135 ( 0.451 9.642 1.893) 9.836 18.900 ( 27.041 19.377 -3.010) 33.403 20.393 ( 3.875 3.750 7.031) 8.861 ======================= Grid point 90 (49/147) ======================= q-point: (-0.14 -0.06 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 5.402 6.949 -13.792) 16.361 2.819 ( 4.729 0.700 -14.959) 15.704 3.746 ( -4.547 -16.131 2.499) 16.945 3.965 ( 3.526 6.463 16.246) 17.836 4.247 ( -9.936 -17.175 6.015) 20.734 4.512 ( -3.851 -6.724 7.430) 10.735 4.704 ( 4.789 4.968 -11.073) 13.047 5.282 ( -0.115 -3.574 2.836) 4.564 5.683 ( -3.493 0.570 -6.001) 6.967 5.970 ( -0.498 -2.790 -8.977) 9.414 9.181 ( 8.226 14.777 10.726) 20.027 9.484 ( 13.567 15.699 -3.066) 20.975 10.012 ( 0.801 6.856 -5.747) 8.982 10.550 ( -5.783 2.015 8.228) 10.257 10.709 ( 2.949 7.319 2.546) 8.291 10.885 ( 6.132 -0.831 0.661) 6.223 12.113 ( 4.925 18.133 -1.638) 18.861 12.320 ( 17.225 8.157 -0.867) 19.078 12.933 ( -11.723 5.145 -0.372) 12.808 13.231 ( 2.711 -9.598 -2.033) 10.178 15.858 ( 5.927 19.436 -0.553) 20.327 16.299 ( 0.043 6.315 0.958) 6.388 19.689 ( 16.655 18.064 -1.836) 24.639 20.521 ( -0.673 4.841 2.969) 5.718 ======================= Grid point 91 (50/147) ======================= q-point: (-0.14 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.689 ( 0.676 4.498 -13.827) 14.556 2.827 ( 1.705 -3.905 -16.615) 17.152 3.506 ( 3.708 -6.328 2.169) 7.648 3.728 ( -3.567 -16.697 2.347) 17.235 4.133 ( 1.198 6.012 15.588) 16.750 4.313 ( -4.916 -4.109 12.026) 13.626 4.923 ( 5.870 6.475 -5.989) 10.595 5.154 ( -5.438 -4.852 0.229) 7.291 5.725 ( 1.615 4.302 -7.639) 8.915 5.870 ( -3.412 -3.056 -8.828) 9.946 9.584 ( -1.078 15.530 12.640) 20.053 9.863 ( 6.537 3.874 3.092) 8.203 10.140 ( -0.454 7.624 -8.023) 11.077 10.385 ( -8.449 -4.138 3.242) 9.951 10.857 ( 1.513 3.139 1.455) 3.776 10.951 ( 3.927 -2.350 -0.778) 4.643 12.480 ( -0.366 15.833 -1.522) 15.910 12.733 ( -12.444 3.690 -1.616) 13.080 12.785 ( 12.073 5.359 0.010) 13.209 13.087 ( 0.350 -10.900 0.295) 10.909 16.229 ( 2.054 10.310 0.043) 10.513 16.360 ( -2.675 2.047 -0.036) 3.368 20.227 ( 5.850 14.504 -0.160) 15.640 20.507 ( -7.025 0.811 0.216) 7.075 ======================= Grid point 97 (51/147) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 0.000 15.786 -10.386) 18.896 2.336 ( 0.000 17.759 4.702) 18.371 3.105 ( 0.000 12.183 24.921) 27.739 4.126 ( 0.000 4.432 -1.603) 4.713 4.132 ( 0.000 6.367 -6.879) 9.374 4.927 ( 0.000 18.269 6.106) 19.262 5.545 ( -0.000 -2.593 -14.591) 14.819 6.089 ( 0.000 11.443 0.165) 11.444 6.178 ( 0.000 5.280 11.390) 12.554 6.510 ( 0.000 0.621 -0.229) 0.662 7.078 ( 0.000 25.446 8.316) 26.770 8.515 ( 0.000 8.491 -20.947) 22.603 9.736 ( -0.000 -10.797 1.820) 10.949 9.879 ( 0.000 5.046 -0.567) 5.077 10.281 ( 0.000 11.216 3.004) 11.611 10.733 ( 0.000 9.161 0.462) 9.173 10.788 ( -0.000 -3.288 5.238) 6.184 11.827 ( 0.000 11.941 -6.375) 13.537 12.742 ( 0.000 4.252 -3.669) 5.617 13.828 ( -0.000 -12.249 8.887) 15.133 13.908 ( -0.000 -7.126 -2.155) 7.445 15.524 ( -0.000 -3.613 1.551) 3.932 18.373 ( 0.000 35.444 3.601) 35.626 20.403 ( 0.000 2.096 -12.419) 12.595 ======================= Grid point 98 (52/147) ======================= q-point: ( 0.27 -0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 1.006 7.150 -7.975) 10.758 2.661 ( 3.656 12.542 6.707) 14.685 3.384 ( 9.099 4.114 17.445) 20.101 4.148 ( -0.092 4.669 1.496) 4.904 4.317 ( 4.351 0.959 -6.448) 7.838 5.157 ( -4.570 7.930 -4.636) 10.260 5.446 ( -4.904 -1.700 -8.507) 9.965 5.905 ( -27.674 5.951 1.986) 28.376 6.210 ( -5.410 0.691 14.023) 15.046 6.300 ( -17.262 -1.202 1.609) 17.378 7.858 ( 30.111 13.076 6.843) 33.533 8.722 ( 5.297 8.241 -14.983) 17.901 9.558 ( 7.028 -13.560 4.763) 15.998 10.005 ( 5.307 2.904 1.568) 6.249 10.494 ( 5.368 2.619 -10.033) 11.676 10.721 ( -2.324 6.701 -0.145) 7.094 11.089 ( 14.562 4.767 3.044) 15.622 12.084 ( -1.101 15.898 -4.826) 16.651 12.771 ( 0.283 -3.494 -2.111) 4.092 13.588 ( -3.157 -4.176 7.215) 8.914 14.061 ( 26.040 -6.414 -0.323) 26.820 15.589 ( 11.057 -1.619 0.466) 11.185 18.977 ( 4.305 21.811 3.200) 22.461 20.387 ( -1.009 -2.320 -6.078) 6.584 ======================= Grid point 99 (53/147) ======================= q-point: ( 0.27 -0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 4.927 0.007 -1.428) 5.129 2.920 ( 2.309 7.008 14.710) 16.457 3.559 ( 8.899 -3.219 -1.945) 9.661 4.255 ( 3.620 -3.396 2.483) 5.550 4.362 ( 0.255 4.022 -2.946) 4.992 5.022 ( -13.989 -2.263 -11.131) 18.020 5.234 ( -22.922 5.148 2.490) 23.625 5.487 ( -12.423 -6.143 -2.046) 14.009 5.825 ( -18.007 -1.967 3.046) 18.368 6.109 ( -5.317 -4.230 16.344) 17.699 8.502 ( 24.985 -2.863 2.052) 25.232 9.065 ( 14.786 4.763 -11.048) 19.063 9.511 ( 12.381 -9.238 9.396) 18.081 10.154 ( 8.087 -2.557 2.003) 8.715 10.636 ( 4.572 4.256 -13.822) 15.168 10.865 ( 3.932 3.975 -4.227) 7.009 11.444 ( 17.083 -0.732 3.998) 17.560 12.407 ( 2.440 16.034 -4.764) 16.904 12.594 ( -0.780 -12.996 1.490) 13.105 13.515 ( -3.815 1.707 4.789) 6.357 14.649 ( 39.099 -0.627 0.098) 39.105 15.832 ( 14.148 -0.301 0.042) 14.151 19.369 ( 9.406 5.108 1.569) 10.818 20.278 ( 1.033 -9.014 -1.811) 9.252 ======================= Grid point 100 (54/147) ======================= q-point: (-0.73 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 7.991 -4.960 2.720) 9.790 3.006 ( -1.939 2.315 24.259) 24.446 3.650 ( 10.214 -6.070 -17.228) 20.928 4.156 ( 0.548 -6.662 -4.915) 8.297 4.350 ( -18.124 6.165 -7.314) 20.494 4.752 ( -13.252 0.557 5.614) 14.403 4.848 ( -13.230 4.972 5.291) 15.091 5.183 ( -3.874 -8.401 -4.569) 10.318 5.636 ( -1.536 -0.345 5.163) 5.398 5.896 ( -3.883 -7.631 13.851) 16.283 8.798 ( 20.137 -9.892 -5.727) 23.155 9.270 ( 19.613 -17.298 -0.014) 26.151 9.748 ( 12.778 5.156 5.464) 14.822 10.185 ( 4.988 -7.564 0.433) 9.071 10.826 ( 4.107 5.178 -11.331) 13.118 10.988 ( 4.191 0.221 -6.103) 7.407 11.711 ( 18.338 -6.729 3.448) 19.835 12.296 ( 0.453 -15.749 5.060) 16.548 12.772 ( 5.702 11.797 -6.330) 14.552 13.450 ( -7.062 1.892 4.253) 8.458 15.401 ( 33.768 1.587 -0.503) 33.809 16.043 ( 9.386 -3.578 1.044) 10.099 19.562 ( 15.971 -9.578 -2.276) 18.761 20.093 ( 5.653 -15.661 3.457) 17.005 ======================= Grid point 101 (55/147) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 7.914 -7.914 3.893) 11.850 2.995 ( -2.070 2.070 27.057) 27.215 3.704 ( 8.348 -8.348 -21.579) 24.597 4.068 ( 1.159 -1.159 -10.895) 11.018 4.200 ( -11.458 11.458 -4.421) 16.797 4.524 ( -15.218 15.218 6.424) 22.460 4.954 ( 2.392 -2.392 1.478) 3.692 4.990 ( 1.599 -1.599 5.133) 5.609 5.674 ( 1.349 -1.349 5.445) 5.770 5.725 ( 3.433 -3.433 11.603) 12.577 8.902 ( 16.056 -16.056 -10.504) 25.019 9.278 ( 20.167 -20.167 6.474) 29.247 10.038 ( 3.640 -3.640 1.504) 5.363 10.057 ( 6.377 -6.377 1.101) 9.086 10.930 ( -0.451 0.451 -10.028) 10.049 11.028 ( 1.864 -1.864 -6.405) 6.926 11.867 ( 15.102 -15.102 0.158) 21.358 12.093 ( 7.861 -7.861 8.963) 14.281 12.983 ( 0.671 -0.671 -8.996) 9.046 13.364 ( -7.037 7.037 6.606) 11.945 15.839 ( 10.989 -10.989 -4.229) 16.106 16.033 ( 7.813 -7.813 5.001) 12.129 19.631 ( 17.836 -17.836 -7.448) 26.300 19.971 ( 13.268 -13.268 9.222) 20.907 ======================= Grid point 107 (56/147) ======================= q-point: ( 0.27 -0.07 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -13.562 13.562 16.490) 25.293 1.655 ( -18.932 18.932 2.389) 26.880 3.019 ( -22.834 22.834 1.364) 32.321 3.895 ( -6.038 6.038 8.758) 12.232 4.144 ( -7.315 7.315 1.662) 10.477 4.416 ( -8.693 8.693 -2.266) 12.501 4.906 ( 9.352 -9.352 2.942) 13.549 5.684 ( -5.426 5.426 5.247) 9.296 5.995 ( 4.039 -4.039 -3.045) 6.472 6.091 ( 5.476 -5.476 -6.077) 9.844 7.032 ( -30.789 30.789 6.068) 43.963 8.357 ( -9.169 9.169 -26.809) 29.780 9.610 ( -2.294 2.294 4.247) 5.345 10.113 ( -10.551 10.551 -6.657) 16.338 10.150 ( -1.354 1.354 9.013) 9.214 10.488 ( -6.572 6.572 4.379) 10.274 11.148 ( -7.636 7.636 23.881) 26.209 11.518 ( 8.955 -8.955 -18.474) 22.398 12.635 ( -4.537 4.537 -2.738) 6.976 13.907 ( 6.915 -6.915 6.292) 11.629 14.759 ( -6.568 6.568 4.088) 10.148 15.890 ( -4.750 4.750 -3.764) 7.700 17.286 ( -28.345 28.345 4.371) 40.323 20.149 ( -5.270 5.270 -26.430) 27.461 ======================= Grid point 109 (57/147) ======================= q-point: (-0.33 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -0.000 -18.254 5.344) 19.021 2.130 ( -0.000 -19.445 -11.232) 22.456 3.289 ( -0.000 -23.915 -25.636) 35.059 3.933 ( -0.000 -4.609 2.286) 5.145 3.963 ( -0.000 -6.798 3.689) 7.734 4.653 ( -0.000 -13.632 0.386) 13.638 5.375 ( 0.000 1.282 7.338) 7.449 5.850 ( -0.000 -13.322 -0.193) 13.323 6.077 ( -0.000 -13.327 2.894) 13.637 6.477 ( -0.000 -1.879 0.386) 1.918 6.687 ( -0.000 -29.178 -3.014) 29.333 7.733 ( -0.000 -18.882 25.912) 32.062 9.738 ( -0.000 -6.269 2.439) 6.727 9.779 ( -0.000 -0.571 6.778) 6.802 10.302 ( -0.000 -0.929 -8.564) 8.614 10.589 ( -0.000 -8.374 -2.632) 8.777 11.031 ( 0.000 12.236 7.703) 14.458 11.763 ( 0.000 -0.525 -22.629) 22.635 12.566 ( -0.000 -2.192 2.947) 3.673 13.960 ( 0.000 5.726 5.066) 7.645 14.260 ( 0.000 13.913 -7.414) 15.765 15.663 ( 0.000 5.114 -3.355) 6.116 17.686 ( -0.000 -44.111 -4.759) 44.367 19.751 ( -0.000 -23.895 28.774) 37.402 ======================= Grid point 110 (58/147) ======================= q-point: (-0.33 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 14.704 -14.401 -0.604) 20.590 1.782 ( 5.562 -19.871 -19.291) 28.248 2.872 ( 13.849 -27.749 -19.955) 36.879 3.878 ( 5.981 -6.306 -1.885) 8.893 3.923 ( 6.124 -5.882 8.754) 12.195 4.403 ( 1.494 -10.540 -7.861) 13.234 5.235 ( -15.666 0.110 -1.346) 15.724 5.610 ( 4.574 -2.458 3.960) 6.531 5.872 ( 1.125 -8.565 10.067) 13.265 6.129 ( -8.537 -7.171 5.730) 12.535 6.624 ( 22.026 -20.266 -4.566) 30.277 7.507 ( 15.809 -20.606 26.493) 37.100 9.606 ( -0.472 -3.672 2.570) 4.507 9.795 ( 7.548 -7.420 6.593) 12.470 10.323 ( 1.361 0.294 -8.165) 8.283 10.477 ( 3.507 -6.311 -4.027) 8.267 11.224 ( -4.988 10.179 20.151) 23.121 11.835 ( -7.990 12.668 -27.667) 31.461 12.575 ( -1.689 3.592 -5.864) 7.081 14.069 ( -0.797 4.334 1.049) 4.530 14.687 ( 12.891 13.056 -7.742) 19.914 15.731 ( -0.620 -2.882 1.919) 3.517 16.983 ( 16.332 -37.638 -6.505) 41.541 19.231 ( 12.174 -34.802 38.936) 53.623 ======================= Grid point 114 (59/147) ======================= q-point: (-0.33 -0.07 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 5.350 14.516 -2.166) 15.621 2.873 ( 10.632 7.000 -3.144) 13.112 3.681 ( 3.880 -4.873 -11.897) 13.429 4.163 ( -0.348 -1.325 12.587) 12.661 4.372 ( 1.714 3.448 -6.358) 7.433 4.824 ( 0.161 -3.523 8.109) 8.843 5.170 ( 8.831 -21.791 -4.298) 23.902 5.540 ( -5.481 -14.427 3.686) 15.867 5.883 ( 1.052 -15.454 -0.526) 15.498 6.366 ( 4.624 -6.599 -5.445) 9.725 8.524 ( 5.925 12.290 2.812) 13.931 8.652 ( 16.345 27.628 2.022) 32.165 9.776 ( -2.301 8.330 -1.733) 8.814 10.216 ( 3.951 11.239 4.081) 12.593 10.352 ( -7.037 2.647 3.786) 8.418 10.701 ( 5.661 2.988 0.398) 6.413 11.447 ( 5.999 17.003 -0.742) 18.046 12.136 ( 11.843 4.123 -6.647) 14.193 12.715 ( -2.870 2.206 5.446) 6.539 13.625 ( -3.715 -6.173 -4.154) 8.316 14.688 ( -3.439 36.931 0.201) 37.092 15.849 ( -1.443 13.978 0.300) 14.056 19.185 ( 19.427 9.318 -4.059) 21.925 20.246 ( 3.431 1.920 7.355) 8.340 ======================= Grid point 115 (60/147) ======================= q-point: (-0.33 -0.07 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( -1.116 14.015 -10.475) 17.533 3.173 ( 5.366 7.589 2.470) 9.617 3.604 ( -1.197 -5.435 -8.775) 10.391 4.053 ( -4.095 -5.122 14.125) 15.573 4.170 ( 0.902 -20.809 2.552) 20.984 4.830 ( 0.463 -24.565 -1.891) 24.642 4.873 ( 4.016 1.987 -6.279) 7.714 5.189 ( -4.733 -4.134 6.208) 8.833 5.742 ( -0.169 -1.888 -3.366) 3.863 6.257 ( -1.626 -6.897 -7.950) 10.650 8.800 ( -1.198 12.764 4.625) 13.629 9.344 ( 2.862 22.810 0.421) 22.993 9.926 ( -2.747 11.278 -7.506) 13.823 10.281 ( -4.085 1.310 4.346) 6.107 10.515 ( 4.210 10.632 4.938) 12.456 10.861 ( 1.338 5.295 3.358) 6.411 11.849 ( -0.511 17.995 -1.627) 18.076 12.483 ( 8.853 8.652 -0.049) 12.379 12.614 ( -8.394 1.413 -0.079) 8.512 13.470 ( 0.844 -7.806 -1.580) 8.009 15.380 ( 0.254 34.269 0.022) 34.270 16.093 ( -0.695 11.870 -0.066) 11.890 19.621 ( 2.289 13.938 -0.616) 14.138 20.310 ( -3.465 5.193 0.716) 6.284 ======================= Grid point 116 (61/147) ======================= q-point: ( 0.67 -0.07 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( -6.348 11.244 -16.093) 20.633 3.359 ( -1.994 7.375 14.501) 16.391 3.476 ( 2.680 -6.582 -16.860) 18.297 3.741 ( 2.662 -16.366 11.154) 19.983 3.995 ( 1.355 -3.765 8.171) 9.098 4.406 ( 6.647 -20.444 -2.471) 21.639 4.968 ( -0.443 2.787 0.754) 2.921 5.117 ( -1.496 0.439 -2.348) 2.818 5.776 ( 0.670 3.549 -3.841) 5.272 6.078 ( -4.401 -3.675 -9.448) 11.051 8.961 ( -9.659 14.187 5.972) 18.172 9.651 ( -9.258 16.387 1.305) 18.867 10.085 ( -0.193 7.575 -6.833) 10.203 10.221 ( -5.497 1.483 1.448) 5.875 10.752 ( 2.135 6.090 3.916) 7.549 10.931 ( -2.117 2.693 5.209) 6.234 12.119 ( -7.391 17.912 -1.757) 19.456 12.395 ( -13.442 3.817 -0.345) 13.978 12.861 ( 6.480 7.827 -0.574) 10.177 13.322 ( 2.917 -10.686 -0.038) 11.077 15.901 ( -3.362 19.853 1.454) 20.189 16.230 ( -3.780 6.231 -2.147) 7.597 19.816 ( -12.550 17.061 3.946) 21.544 20.330 ( -6.799 7.394 -5.460) 11.433 ======================= Grid point 121 (62/147) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.000 28.583 -0.000) 28.583 1.311 ( 0.000 30.731 -0.000) 30.731 1.995 ( 0.000 37.805 -0.000) 37.805 3.929 ( 0.000 5.813 -0.000) 5.813 3.985 ( 0.000 7.179 -0.000) 7.179 4.023 ( 0.000 13.344 -0.000) 13.344 5.368 ( 0.000 12.342 -0.000) 12.342 5.596 ( 0.000 12.064 -0.000) 12.064 5.923 ( 0.000 24.982 -0.000) 24.982 6.154 ( -0.000 -3.964 0.000) 3.964 6.444 ( 0.000 2.121 -0.000) 2.121 8.742 ( -0.000 -2.554 0.000) 2.554 9.425 ( 0.000 17.303 -0.000) 17.303 9.704 ( 0.000 3.802 -0.000) 3.802 10.020 ( -0.000 -2.301 0.000) 2.301 10.364 ( 0.000 7.663 -0.000) 7.663 10.497 ( 0.000 10.920 -0.000) 10.920 12.081 ( -0.000 -16.430 0.000) 16.430 12.556 ( 0.000 5.283 -0.000) 5.283 14.143 ( -0.000 -8.126 0.000) 8.126 14.205 ( -0.000 -5.585 0.000) 5.585 15.655 ( -0.000 -3.486 0.000) 3.486 16.742 ( 0.000 41.778 -0.000) 41.778 20.614 ( -0.000 -1.737 0.000) 1.737 ======================= Grid point 122 (63/147) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -7.044 23.869 -0.000) 24.886 1.763 ( 7.769 23.188 -0.000) 24.455 2.890 ( 28.410 17.215 0.000) 33.219 3.909 ( -5.891 6.523 -0.000) 8.789 4.316 ( 11.914 4.086 0.000) 12.596 4.364 ( -0.726 21.078 -0.000) 21.090 5.361 ( -25.995 13.589 -0.000) 29.333 5.719 ( -0.938 9.369 -0.000) 9.416 6.036 ( -2.229 -5.515 0.000) 5.949 6.318 ( -15.047 0.279 -0.000) 15.050 6.903 ( 33.149 28.444 0.000) 43.679 8.721 ( 0.233 1.133 -0.000) 1.157 9.658 ( -2.991 11.814 -0.000) 12.187 9.922 ( 8.319 -2.690 0.000) 8.743 10.147 ( 13.671 9.885 0.000) 16.870 10.507 ( 0.089 8.187 -0.000) 8.187 10.831 ( 13.112 7.677 0.000) 15.194 11.785 ( -7.732 -2.393 -0.000) 8.094 12.698 ( 2.748 6.138 -0.000) 6.725 13.813 ( -7.428 -8.991 -0.000) 11.663 14.368 ( 21.066 -7.550 0.000) 22.378 15.706 ( 11.676 -3.948 0.000) 12.326 17.640 ( 7.477 41.160 -0.000) 41.833 20.521 ( -4.935 -0.574 -0.000) 4.969 ======================= Grid point 123 (64/147) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( -0.794 15.491 -0.000) 15.511 2.292 ( 7.404 15.045 -0.000) 16.768 3.622 ( 25.372 4.050 0.000) 25.693 3.996 ( 1.004 7.521 -0.000) 7.587 4.463 ( -0.825 -2.541 0.000) 2.672 4.715 ( -4.488 17.568 -0.000) 18.132 5.043 ( -25.123 8.029 -0.000) 26.375 5.857 ( -0.412 4.893 -0.000) 4.911 5.862 ( -3.757 -6.642 -0.000) 7.631 5.908 ( -21.543 -4.199 -0.000) 21.948 8.061 ( 32.386 22.594 0.000) 39.489 8.826 ( 4.100 6.324 0.000) 7.536 9.753 ( 1.318 1.562 0.000) 2.044 10.130 ( 14.352 0.453 0.000) 14.359 10.608 ( 10.605 9.714 0.000) 14.381 10.659 ( 2.766 3.465 0.000) 4.433 11.256 ( 17.461 5.895 0.000) 18.430 11.801 ( -2.386 14.486 -0.000) 14.681 12.859 ( 4.098 1.798 0.000) 4.475 13.518 ( -6.446 -6.942 -0.000) 9.473 14.757 ( 30.042 -3.013 0.000) 30.193 15.907 ( 14.863 -2.931 0.000) 15.149 18.555 ( 12.472 32.186 -0.000) 34.518 20.457 ( -1.393 0.577 -0.000) 1.508 ======================= Grid point 124 (65/147) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 2.945 8.862 -0.000) 9.338 2.601 ( 3.193 6.181 -0.000) 6.957 4.032 ( 15.648 -2.161 0.000) 15.796 4.161 ( -18.867 2.154 -0.000) 18.989 4.245 ( 5.407 3.728 0.000) 6.568 4.725 ( -17.809 1.372 -0.000) 17.862 4.780 ( -10.426 -0.299 -0.000) 10.431 5.466 ( -14.141 0.628 -0.000) 14.155 5.657 ( -2.442 -7.982 0.000) 8.348 5.882 ( -1.108 -0.552 -0.000) 1.238 8.911 ( 23.002 7.256 0.000) 24.119 9.188 ( 13.111 15.511 0.000) 20.310 9.814 ( 7.017 -4.133 0.000) 8.143 10.386 ( 12.817 -3.107 0.000) 13.188 10.761 ( 1.732 3.691 -0.000) 4.077 10.889 ( 2.825 6.065 -0.000) 6.691 11.723 ( 19.303 4.224 0.000) 19.760 12.174 ( 5.562 18.397 -0.000) 19.220 12.843 ( 3.188 -11.229 0.000) 11.672 13.349 ( -5.854 1.817 -0.000) 6.129 15.361 ( 31.157 1.704 0.000) 31.204 16.130 ( 12.145 -1.908 0.000) 12.294 19.333 ( 15.755 19.529 0.000) 25.092 20.468 ( 3.516 -2.656 0.000) 4.407 ======================= Grid point 125 (66/147) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 3.790 4.131 0.000) 5.606 2.671 ( -0.988 -0.265 -0.000) 1.023 3.791 ( -19.480 6.327 -0.000) 20.482 4.122 ( -12.607 -2.450 -0.000) 12.843 4.276 ( -4.141 -5.113 -0.000) 6.580 4.439 ( 3.519 -4.416 0.000) 5.646 4.692 ( 2.837 5.745 -0.000) 6.407 5.279 ( -6.874 -5.620 -0.000) 8.878 5.565 ( 2.353 0.497 0.000) 2.405 5.806 ( -1.527 -4.184 0.000) 4.454 9.378 ( 20.559 0.365 0.000) 20.562 9.753 ( 13.167 12.959 0.000) 18.474 9.828 ( 8.343 -10.635 0.000) 13.517 10.439 ( 4.303 -9.716 0.000) 10.627 10.881 ( 0.812 5.663 -0.000) 5.721 10.986 ( -2.867 4.954 -0.000) 5.724 12.121 ( 18.831 -1.580 0.000) 18.898 12.631 ( 4.414 -16.285 0.000) 16.873 12.652 ( 7.357 16.500 -0.000) 18.066 13.267 ( -7.748 1.002 -0.000) 7.813 15.927 ( 21.683 1.985 0.000) 21.773 16.272 ( 6.963 -3.259 0.000) 7.688 19.908 ( 17.211 6.981 0.000) 18.573 20.443 ( 5.290 -9.730 0.000) 11.075 ======================= Grid point 126 (67/147) ======================= q-point: ( 0.08 -0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( -0.794 -1.236 0.000) 1.469 2.599 ( 1.236 0.794 0.000) 1.469 3.757 ( -15.724 8.062 -0.000) 17.670 3.757 ( -8.062 15.724 -0.000) 17.670 4.326 ( 2.617 -5.891 0.000) 6.447 4.326 ( 5.891 -2.617 0.000) 6.447 4.984 ( -7.419 -9.297 -0.000) 11.894 4.984 ( 9.297 7.419 0.000) 11.894 5.678 ( -1.811 -4.764 0.000) 5.097 5.678 ( 4.764 1.811 0.000) 5.097 9.700 ( 8.940 -14.307 0.000) 16.871 9.700 ( 14.307 -8.940 0.000) 16.871 10.189 ( -6.750 -11.173 0.000) 13.054 10.189 ( 11.173 6.750 0.000) 13.054 10.979 ( -3.899 2.819 0.000) 4.811 10.979 ( -2.819 3.899 -0.000) 4.811 12.401 ( 5.189 -17.544 0.000) 18.295 12.401 ( 17.544 -5.189 0.000) 18.295 13.047 ( -11.493 -3.479 -0.000) 12.008 13.047 ( 3.479 11.493 -0.000) 12.008 16.237 ( 2.045 -9.510 0.000) 9.727 16.237 ( 9.510 -2.045 0.000) 9.727 20.272 ( 2.954 -14.527 0.000) 14.824 20.272 ( 14.527 -2.954 0.000) 14.824 ======================= Grid point 134 (68/147) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -0.000 -8.816 -3.520) 9.492 2.753 ( -0.000 -4.621 -2.962) 5.489 3.954 ( -0.000 -4.305 17.329) 17.855 4.133 ( -0.000 -4.033 1.121) 4.186 4.396 ( 0.000 6.806 11.259) 13.156 4.494 ( -0.000 -10.792 -25.534) 27.720 5.566 ( -0.000 -5.485 1.076) 5.590 6.295 ( -0.000 -8.229 -0.495) 8.244 6.422 ( -0.000 -8.610 11.706) 14.532 6.484 ( 0.000 1.592 0.594) 1.699 7.635 ( -0.000 -16.847 10.747) 19.982 8.206 ( -0.000 -16.180 -7.195) 17.707 9.477 ( 0.000 4.637 10.599) 11.569 9.939 ( -0.000 -4.537 1.164) 4.684 10.291 ( 0.000 4.866 -10.497) 11.570 10.906 ( -0.000 -4.134 -1.532) 4.408 10.948 ( -0.000 -0.954 -2.482) 2.659 12.294 ( -0.000 -1.724 -15.043) 15.141 12.559 ( -0.000 -3.493 6.721) 7.574 13.710 ( 0.000 1.881 2.235) 2.921 13.820 ( 0.000 9.637 1.919) 9.826 15.522 ( 0.000 3.824 -1.325) 4.047 19.084 ( -0.000 -18.176 -1.742) 18.259 20.089 ( -0.000 -11.605 5.398) 12.799 ======================= Grid point 135 (69/147) ======================= q-point: (-0.51 -0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 10.020 -13.405 -0.838) 16.757 2.686 ( 7.596 -10.067 -8.990) 15.488 3.823 ( -2.149 -5.126 19.894) 20.656 3.899 ( -7.347 -10.154 -7.082) 14.396 4.392 ( 8.838 -8.560 -17.397) 21.308 4.571 ( 5.743 2.665 10.298) 12.088 5.367 ( -6.211 -8.775 0.024) 10.751 5.841 ( -20.241 -8.568 -1.335) 22.020 6.159 ( -13.888 -7.241 6.040) 16.786 6.193 ( -12.025 -9.322 13.272) 20.190 7.613 ( 29.813 -21.853 5.618) 37.388 7.977 ( 15.007 -22.305 0.703) 26.892 9.617 ( 3.600 3.273 7.377) 8.836 9.878 ( 5.182 -6.236 3.418) 8.799 10.435 ( 4.877 4.054 -8.191) 10.359 10.734 ( -3.259 -3.615 -5.756) 7.538 11.038 ( 9.978 -6.429 -0.022) 11.870 12.165 ( -1.608 -7.884 -6.908) 10.605 12.582 ( 1.719 2.948 -5.874) 6.793 13.832 ( 0.816 5.205 2.984) 6.054 14.214 ( 20.718 11.923 1.119) 23.931 15.689 ( 6.866 3.780 -1.237) 7.935 18.623 ( 6.226 -33.235 -4.623) 34.128 19.778 ( 1.082 -20.955 13.346) 24.867 ======================= Grid point 136 (70/147) ======================= q-point: (-0.51 -0.09 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 15.236 -14.441 3.902) 21.352 2.647 ( 10.897 -12.359 -19.278) 25.360 3.606 ( 1.446 -10.968 -9.063) 14.302 3.720 ( -0.842 -1.896 25.321) 25.406 4.455 ( 12.664 -7.899 -10.972) 18.524 4.664 ( 3.838 -2.321 -0.545) 4.519 4.974 ( -17.102 -2.002 -4.455) 17.786 5.585 ( 1.822 0.977 8.607) 8.852 5.749 ( -14.200 0.868 7.871) 16.259 5.836 ( -2.734 -13.823 13.963) 19.837 7.766 ( 30.449 -23.924 2.304) 38.792 7.877 ( 19.052 -23.241 3.877) 30.301 9.679 ( 4.819 -4.346 1.537) 6.669 9.904 ( 7.141 -5.047 9.513) 12.921 10.576 ( 5.451 -1.440 -8.407) 10.122 10.657 ( 0.108 -1.355 -7.255) 7.381 11.078 ( 10.179 -9.300 1.029) 13.826 12.013 ( -0.641 -4.136 -0.800) 4.261 12.667 ( 0.725 2.100 -12.303) 12.502 13.906 ( -5.003 6.763 2.625) 8.813 14.925 ( 24.774 7.522 -2.869) 26.049 15.776 ( 2.601 -6.901 4.561) 8.671 18.193 ( 19.533 -32.593 -8.807) 39.005 19.412 ( 10.600 -24.103 20.266) 33.227 ======================= Grid point 142 (71/147) ======================= q-point: ( 0.49 -0.09 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( -7.031 16.899 8.081) 20.007 2.717 ( -16.876 5.994 6.897) 19.191 3.580 ( -3.600 1.451 4.050) 5.610 4.161 ( 4.210 -2.100 -15.617) 16.310 4.313 ( 5.883 -15.462 -2.989) 16.811 4.661 ( -3.987 0.586 9.381) 10.209 4.771 ( -6.486 -3.761 3.983) 8.489 5.396 ( 6.832 -13.707 -6.683) 16.710 5.803 ( 3.882 2.666 -0.581) 4.745 6.120 ( -7.866 -4.279 1.750) 9.124 8.550 ( -10.783 10.551 -9.872) 18.029 8.831 ( -22.299 27.202 5.442) 35.592 9.891 ( -4.896 7.070 1.984) 8.825 10.322 ( -0.571 3.780 -13.764) 14.285 10.552 ( 1.856 6.473 5.112) 8.455 10.664 ( -7.375 5.297 0.432) 9.090 11.596 ( -12.311 16.463 -1.152) 20.590 12.003 ( -10.547 5.903 9.464) 15.351 12.816 ( -2.440 6.275 -5.640) 8.782 13.580 ( 7.494 -9.218 4.850) 12.832 15.339 ( -3.710 24.980 2.099) 25.341 16.080 ( -2.405 8.816 -3.420) 9.757 18.987 ( -26.052 18.777 5.444) 32.572 20.203 ( -8.525 6.652 -11.156) 15.536 ======================= Grid point 146 (72/147) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 0.000 -29.499) 29.499 0.611 ( 0.000 0.000 -29.499) 29.499 0.760 ( 0.000 0.000 -36.810) 36.810 3.765 ( -0.000 -0.000 2.891) 2.891 3.765 ( -0.000 -0.000 2.891) 2.891 3.926 ( 0.000 0.000 -10.325) 10.325 5.332 ( 0.000 0.000 -0.088) 0.088 5.332 ( 0.000 0.000 -0.088) 0.088 6.162 ( -0.000 -0.000 7.109) 7.109 6.395 ( -0.000 -0.000 0.148) 0.148 6.395 ( -0.000 -0.000 0.148) 0.148 6.455 ( -0.000 -0.000 18.965) 18.965 9.599 ( -0.000 -0.000 2.660) 2.660 9.599 ( -0.000 -0.000 2.660) 2.660 10.238 ( 0.000 0.000 -2.694) 2.694 10.238 ( 0.000 0.000 -2.694) 2.694 12.235 ( -0.000 -0.000 30.390) 30.390 12.406 ( -0.000 -0.000 4.274) 4.274 14.272 ( -0.000 -0.000 4.425) 4.425 14.272 ( -0.000 -0.000 4.425) 4.425 14.583 ( 0.000 0.000 -22.601) 22.601 15.762 ( 0.000 0.000 -3.104) 3.104 15.762 ( 0.000 0.000 -3.104) 3.104 16.747 ( -0.000 -0.000 3.062) 3.062 ======================= Grid point 149 (73/147) ======================= q-point: (-0.10 -0.10 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 10.772 10.772 -15.150) 21.485 2.307 ( 14.131 14.131 -6.387) 20.981 3.575 ( 8.659 8.659 12.882) 17.773 4.252 ( 7.852 7.852 -13.292) 17.319 4.440 ( 6.937 6.937 0.070) 9.811 4.492 ( -10.186 -10.186 -3.781) 14.894 4.618 ( 1.136 1.136 7.584) 7.752 5.661 ( -11.678 -11.678 2.810) 16.752 5.876 ( 3.898 3.898 -6.326) 8.391 5.917 ( -3.900 -3.900 0.427) 5.532 8.215 ( 28.598 28.598 -5.312) 40.791 8.642 ( 7.204 7.204 14.166) 17.449 9.750 ( 4.662 4.662 -1.900) 6.862 10.343 ( 7.441 7.441 -4.940) 11.625 10.498 ( 8.187 8.187 8.551) 14.394 10.672 ( 1.695 1.695 2.062) 3.162 11.462 ( 7.281 7.281 7.547) 12.766 11.560 ( 12.064 12.064 -10.803) 20.193 12.838 ( 5.519 5.519 4.117) 8.824 13.606 ( -8.494 -8.494 -7.053) 13.930 15.137 ( 12.708 12.708 -2.037) 18.087 16.086 ( 5.094 5.094 2.936) 7.779 18.365 ( 26.699 26.699 -3.559) 37.925 20.307 ( 4.137 4.137 11.032) 12.487 ======================= Grid point 150 (74/147) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 8.037 8.037 -14.902) 18.741 2.711 ( 6.507 6.507 -12.018) 15.136 3.859 ( 5.555 5.555 19.484) 21.008 3.925 ( -12.090 -12.090 -2.214) 17.240 4.460 ( -10.288 -10.288 6.333) 15.868 4.563 ( -1.596 -1.596 7.183) 7.529 4.605 ( 5.583 5.583 -13.390) 15.544 5.302 ( -4.096 -4.096 1.576) 6.003 5.763 ( -3.701 -3.701 -4.015) 6.596 5.963 ( 0.539 0.539 -7.519) 7.558 8.986 ( 10.856 10.856 11.278) 19.050 9.164 ( 19.798 19.798 -5.187) 28.475 9.948 ( 5.108 5.108 -3.862) 8.191 10.607 ( -0.705 -0.705 11.689) 11.731 10.637 ( 7.019 7.019 -2.880) 10.335 10.784 ( 3.136 3.136 2.907) 5.303 11.937 ( 14.812 14.812 1.301) 20.987 12.021 ( 11.349 11.349 -4.810) 16.755 13.020 ( 3.340 3.340 3.543) 5.905 13.275 ( -8.277 -8.277 -6.097) 13.199 15.674 ( 13.824 13.824 -1.108) 19.582 16.264 ( 3.899 3.899 1.791) 5.797 19.308 ( 21.646 21.646 -2.484) 30.713 20.479 ( 4.215 4.215 4.896) 7.714 ======================= Grid point 151 (75/147) ======================= q-point: (-0.10 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( 4.826 4.826 -15.233) 16.692 2.818 ( -0.403 -0.403 -14.792) 14.803 3.522 ( -5.984 -5.984 0.274) 8.467 3.914 ( -14.760 -14.760 3.705) 21.201 4.080 ( 4.421 4.421 18.074) 19.125 4.409 ( -4.933 -4.933 11.342) 13.315 4.810 ( 5.683 5.683 -9.277) 12.274 5.233 ( -2.720 -2.720 2.053) 4.360 5.696 ( 1.054 1.054 -8.092) 8.229 5.925 ( -2.303 -2.303 -7.933) 8.576 9.457 ( 12.589 12.589 13.104) 22.106 9.716 ( 8.670 8.670 -1.892) 12.407 10.115 ( 3.465 3.465 -7.494) 8.954 10.522 ( -4.639 -4.639 10.191) 12.120 10.849 ( 3.628 3.628 -1.627) 5.383 10.855 ( 1.525 1.525 -0.581) 2.234 12.417 ( 9.050 9.050 -1.993) 12.952 12.490 ( 12.864 12.864 0.511) 18.199 12.983 ( -6.848 -6.848 -3.975) 10.468 13.062 ( -1.494 -1.494 2.138) 3.006 16.127 ( 8.975 8.975 -0.451) 12.701 16.372 ( 1.449 1.449 0.708) 2.168 20.018 ( 14.854 14.854 -1.344) 21.050 20.576 ( 0.079 0.079 1.927) 1.930 ======================= Grid point 152 (76/147) ======================= q-point: (-0.10 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.759 ( -1.924 -1.924 -14.966) 15.212 2.759 ( 1.924 1.924 -14.966) 15.212 3.504 ( -5.136 -5.136 1.127) 7.350 3.504 ( 5.136 5.136 1.127) 7.350 4.233 ( -3.970 -3.970 14.487) 15.537 4.233 ( 3.970 3.970 14.487) 15.537 5.047 ( -6.124 -6.124 -2.692) 9.069 5.047 ( 6.124 6.124 -2.692) 9.069 5.805 ( -3.530 -3.530 -8.082) 9.500 5.805 ( 3.530 3.530 -8.082) 9.500 9.823 ( -3.296 -3.296 10.108) 11.131 9.823 ( 3.296 3.296 10.108) 11.131 10.274 ( -6.064 -6.064 -4.205) 9.551 10.274 ( 6.064 6.064 -4.205) 9.551 10.908 ( -0.244 -0.244 -0.581) 0.676 10.908 ( 0.244 0.244 -0.581) 0.676 12.723 ( -6.946 -6.946 -2.033) 10.031 12.723 ( 6.946 6.946 -2.033) 10.031 12.890 ( -7.480 -7.480 0.985) 10.623 12.890 ( 7.480 7.480 0.985) 10.623 16.352 ( -2.814 -2.814 0.005) 3.979 16.352 ( 2.814 2.814 0.005) 3.979 20.445 ( -7.116 -7.116 0.024) 10.063 20.445 ( 7.116 7.116 0.024) 10.063 ======================= Grid point 159 (77/147) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 0.000 7.542 -13.444) 15.415 2.617 ( 0.000 11.180 2.588) 11.476 3.287 ( 0.000 6.928 28.860) 29.680 4.186 ( 0.000 1.661 -1.037) 1.958 4.238 ( 0.000 4.443 -6.218) 7.642 5.200 ( 0.000 7.874 -6.337) 10.107 5.475 ( -0.000 -2.549 -7.270) 7.704 6.250 ( 0.000 1.438 16.076) 16.141 6.280 ( 0.000 8.176 0.189) 8.178 6.501 ( -0.000 -1.696 -0.206) 1.709 7.479 ( 0.000 14.684 8.513) 16.974 8.666 ( 0.000 7.042 -16.899) 18.307 9.480 ( -0.000 -15.316 6.501) 16.639 9.959 ( 0.000 2.796 0.081) 2.797 10.433 ( 0.000 4.702 -8.886) 10.053 10.804 ( 0.000 4.586 4.484) 6.414 10.886 ( 0.000 6.191 -0.293) 6.198 12.099 ( 0.000 15.375 -6.403) 16.655 12.770 ( -0.000 -2.286 -2.206) 3.177 13.632 ( -0.000 -6.939 8.229) 10.764 13.781 ( -0.000 -5.763 -0.925) 5.837 15.474 ( -0.000 -1.335 0.741) 1.526 18.937 ( 0.000 22.027 3.351) 22.280 20.399 ( -0.000 -2.685 -6.464) 6.999 ======================= Grid point 160 (78/147) ======================= q-point: ( 0.31 -0.11 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 1.087 -0.679 -10.583) 10.660 2.838 ( 5.479 5.856 4.379) 9.137 3.423 ( 4.833 -0.112 21.273) 21.815 4.193 ( 1.612 -0.722 2.271) 2.877 4.335 ( 2.129 1.670 -5.453) 6.088 5.157 ( -2.406 -6.212 -19.507) 20.613 5.460 ( -4.749 1.959 4.235) 6.658 5.997 ( -32.038 3.154 0.758) 32.202 6.169 ( -7.583 -4.946 15.101) 17.607 6.252 ( -15.002 -3.989 4.427) 16.143 7.970 ( 28.058 -1.374 5.647) 28.653 8.825 ( 9.934 -2.495 -14.912) 18.091 9.305 ( 8.000 -7.842 11.182) 15.828 10.024 ( 4.828 -1.159 1.275) 5.126 10.547 ( 4.001 3.304 -14.386) 15.294 10.837 ( -1.455 4.389 -1.301) 4.803 11.146 ( 13.349 0.701 3.194) 13.744 12.392 ( -0.383 15.608 -8.411) 17.734 12.619 ( -1.407 -11.626 1.460) 11.801 13.570 ( -1.945 1.892 6.506) 7.049 13.977 ( 27.335 -1.837 0.267) 27.398 15.584 ( 10.224 1.232 -0.057) 10.298 19.238 ( 4.286 4.556 2.127) 6.607 20.279 ( -0.642 -9.210 -2.420) 9.545 ======================= Grid point 161 (79/147) ======================= q-point: (-0.69 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 6.003 -6.279 -4.631) 9.844 3.006 ( 2.818 2.048 16.567) 16.929 3.464 ( 7.598 -6.362 -1.199) 9.982 4.138 ( 1.161 -8.069 -1.308) 8.256 4.457 ( 3.212 5.206 0.309) 6.125 4.949 ( -7.826 -4.856 -11.982) 15.113 5.263 ( -15.066 -3.313 0.914) 15.453 5.408 ( -26.380 -0.540 1.774) 26.445 5.766 ( -13.055 -4.380 4.141) 14.379 5.980 ( -4.700 -8.916 16.589) 19.411 8.362 ( 25.279 -11.084 0.504) 27.607 8.878 ( 20.187 -20.887 -4.600) 29.409 9.513 ( 10.879 6.441 6.420) 14.180 10.069 ( 6.399 -6.145 1.294) 8.966 10.725 ( 6.083 4.392 -13.545) 15.484 10.905 ( 3.425 0.158 -5.732) 6.679 11.378 ( 15.716 -5.684 3.860) 17.152 12.314 ( -1.861 -15.097 5.611) 16.213 12.694 ( 2.224 13.004 -10.756) 17.022 13.563 ( -4.737 3.353 6.093) 8.415 14.676 ( 38.933 3.574 0.268) 39.097 15.836 ( 11.455 0.372 0.234) 11.463 19.298 ( 11.005 -12.272 -0.915) 16.509 20.024 ( 1.562 -17.315 2.414) 17.552 ======================= Grid point 162 (80/147) ======================= q-point: (-0.69 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 9.285 -9.061 -1.350) 13.044 3.029 ( -1.167 0.262 28.864) 28.889 3.511 ( 10.937 -8.115 -19.052) 23.419 3.997 ( 3.687 -9.244 -4.589) 10.959 4.510 ( -15.071 10.218 -7.807) 19.811 4.778 ( -3.176 1.581 3.152) 4.745 4.926 ( -8.703 -0.224 0.942) 8.757 5.059 ( -9.366 -0.632 5.782) 11.025 5.612 ( 2.123 -2.028 5.820) 6.519 5.730 ( -1.815 -9.079 12.015) 15.169 8.546 ( 20.798 -15.865 -5.801) 26.794 8.854 ( 23.290 -24.343 3.541) 33.875 9.828 ( 11.483 1.958 2.807) 11.982 10.018 ( 3.580 -9.386 1.597) 10.172 10.898 ( 3.755 1.933 -11.762) 12.497 10.959 ( 4.821 -3.157 -7.820) 9.714 11.543 ( 17.004 -10.499 0.835) 20.002 12.018 ( 0.803 -12.035 10.388) 15.919 12.936 ( 2.778 5.229 -13.010) 14.295 13.518 ( -7.899 5.457 7.988) 12.489 15.439 ( 29.083 1.946 -2.150) 29.227 15.925 ( 4.744 -9.293 3.119) 10.890 19.261 ( 19.243 -20.296 -7.156) 28.869 19.740 ( 9.838 -20.285 9.806) 24.585 ======================= Grid point 171 (81/147) ======================= q-point: (-0.28 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.000 -13.876 -3.543) 14.321 1.729 ( -0.000 -21.248 -16.387) 26.833 2.721 ( -0.000 -34.560 -25.822) 43.142 3.830 ( -0.000 -6.589 4.602) 8.037 3.850 ( -0.000 -4.431 3.526) 5.663 4.390 ( -0.000 -11.952 -7.967) 14.364 5.436 ( 0.000 5.418 6.624) 8.557 5.599 ( -0.000 -12.083 -0.142) 12.084 5.810 ( -0.000 -14.907 5.001) 15.724 6.188 ( -0.000 -19.926 3.811) 20.287 6.437 ( -0.000 -2.069 0.334) 2.096 7.320 ( -0.000 -24.009 27.906) 36.813 9.628 ( -0.000 -4.892 3.278) 5.888 9.703 ( -0.000 -6.263 6.088) 8.734 10.306 ( 0.000 0.858 -8.158) 8.203 10.443 ( -0.000 -6.520 -3.520) 7.409 11.281 ( 0.000 12.372 21.509) 24.814 11.930 ( 0.000 17.731 -24.516) 30.256 12.607 ( 0.000 9.972 -12.454) 15.954 14.061 ( 0.000 4.536 6.037) 7.551 14.534 ( 0.000 14.583 -9.787) 17.562 15.755 ( 0.000 4.198 -3.984) 5.787 16.813 ( -0.000 -44.702 -3.487) 44.838 19.106 ( -0.000 -45.069 41.339) 61.157 ======================= Grid point 172 (82/147) ======================= q-point: (-0.28 -0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 6.712 -6.712 -11.376) 14.816 1.457 ( 11.979 -11.979 -24.089) 29.450 2.311 ( 27.177 -27.177 -24.637) 45.653 3.769 ( 4.298 -4.298 2.465) 6.558 3.808 ( 5.694 -5.694 7.641) 11.101 4.263 ( 4.113 -4.113 -11.880) 13.227 5.287 ( -5.104 5.104 -2.044) 7.502 5.609 ( -2.531 2.531 6.213) 7.170 5.694 ( 11.955 -11.955 7.226) 18.387 5.976 ( 4.777 -4.777 10.946) 12.863 6.400 ( 3.522 -3.522 -1.642) 5.245 7.085 ( 21.808 -21.808 25.007) 39.706 9.557 ( 1.280 -1.280 3.288) 3.753 9.655 ( 6.181 -6.181 5.176) 10.159 10.323 ( 0.476 -0.476 -5.357) 5.399 10.377 ( 3.559 -3.559 -4.584) 6.807 11.407 ( -7.940 7.940 25.880) 28.211 12.121 ( -11.176 11.176 -4.915) 16.552 12.833 ( -25.530 25.530 -30.305) 47.138 14.127 ( -1.471 1.471 3.265) 3.872 14.893 ( -4.416 4.416 -14.585) 15.866 15.639 ( 1.428 -1.428 5.541) 5.898 16.394 ( 23.241 -23.241 -8.114) 33.854 18.447 ( 42.761 -42.761 43.578) 74.539 ======================= Grid point 176 (83/147) ======================= q-point: (-0.28 -0.12 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 3.897 14.596 -9.975) 18.104 3.000 ( 12.088 5.962 -3.695) 13.975 3.618 ( 0.315 -1.881 -4.321) 4.723 4.100 ( -1.805 -5.823 11.089) 12.655 4.212 ( -4.549 -18.542 6.845) 20.282 4.757 ( 5.503 -7.627 -8.240) 12.504 4.839 ( 1.192 -7.546 -2.361) 7.996 5.287 ( -5.087 -9.155 7.968) 13.160 5.752 ( -1.273 -0.296 -2.364) 2.702 6.236 ( 3.742 -6.387 -4.843) 8.846 8.734 ( 7.400 11.226 7.176) 15.241 9.179 ( 13.503 24.714 -4.347) 28.496 9.951 ( 0.880 9.340 -3.104) 9.881 10.329 ( -0.297 0.142 13.020) 13.024 10.492 ( -2.391 11.962 -4.149) 12.885 10.796 ( 5.331 5.344 1.124) 7.632 11.787 ( 6.835 18.009 -0.384) 19.267 12.237 ( 13.366 6.052 -5.430) 15.645 12.786 ( -5.987 5.192 4.388) 9.058 13.480 ( -2.446 -8.714 -3.516) 9.710 15.374 ( 0.591 31.905 -0.615) 31.917 16.100 ( 0.042 11.259 1.342) 11.339 19.421 ( 17.511 14.913 -3.753) 23.305 20.318 ( 2.875 5.463 6.230) 8.771 ======================= Grid point 177 (84/147) ======================= q-point: (-0.28 -0.12 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( -1.027 10.916 -16.732) 20.005 3.275 ( 7.641 1.909 -9.166) 12.085 3.501 ( -2.535 -6.165 5.664) 8.747 3.756 ( -4.456 -15.820 11.172) 19.873 3.971 ( 1.628 -5.310 7.255) 9.137 4.358 ( -1.451 -20.660 0.517) 20.717 4.943 ( 2.636 3.381 -4.524) 6.233 5.162 ( -2.659 -0.458 3.194) 4.181 5.770 ( -0.166 3.829 -3.709) 5.333 6.137 ( -1.430 -5.426 -6.871) 8.871 9.066 ( -0.307 14.876 6.412) 16.202 9.699 ( 2.852 12.878 -0.699) 13.208 10.125 ( -2.352 8.932 -6.750) 11.440 10.295 ( -2.232 0.841 6.585) 7.004 10.708 ( 1.516 8.693 1.495) 8.950 10.938 ( 1.525 2.201 2.054) 3.375 12.191 ( -0.428 17.187 -1.309) 17.243 12.648 ( 14.073 7.598 -1.284) 16.045 12.676 ( -14.383 5.118 0.535) 15.275 13.297 ( 0.808 -10.121 -0.633) 10.173 15.925 ( 0.602 21.695 0.045) 21.703 16.275 ( -0.995 6.887 -0.055) 6.959 19.922 ( 2.307 16.596 -0.292) 16.759 20.426 ( -3.155 5.991 0.349) 6.780 ======================= Grid point 178 (85/147) ======================= q-point: ( 0.72 -0.12 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( -5.888 5.888 -19.260) 20.982 3.331 ( 6.904 -6.904 -22.332) 24.373 3.480 ( -3.131 3.131 20.743) 21.211 3.485 ( 7.697 -7.697 9.308) 14.323 3.972 ( 0.388 -0.388 12.752) 12.764 4.101 ( 10.001 -10.001 -2.865) 14.431 5.015 ( -1.727 1.727 1.797) 3.032 5.118 ( 0.185 -0.185 -3.158) 3.169 5.841 ( -2.537 2.537 -3.558) 5.053 6.036 ( 0.677 -0.677 -8.151) 8.207 9.224 ( -12.136 12.136 6.586) 18.383 9.837 ( -1.983 1.983 3.708) 4.649 10.186 ( -4.706 4.706 -5.165) 8.425 10.284 ( -3.923 3.923 -0.221) 5.552 10.829 ( -1.800 1.800 1.010) 2.739 10.957 ( -0.408 0.408 3.529) 3.576 12.447 ( -12.542 12.542 -1.702) 17.819 12.483 ( -7.950 7.950 -0.703) 11.265 12.963 ( 0.109 -0.109 -0.757) 0.773 13.118 ( 7.985 -7.985 0.908) 11.329 16.165 ( -7.907 7.907 1.402) 11.269 16.319 ( -3.204 3.204 -1.807) 4.878 20.117 ( -12.557 12.557 3.336) 18.069 20.445 ( -4.000 4.000 -4.113) 6.994 ======================= Grid point 183 (86/147) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 0.000 25.056 -0.000) 25.056 1.856 ( 0.000 25.409 -0.000) 25.409 2.543 ( 0.000 19.481 -0.000) 19.481 4.044 ( 0.000 5.799 -0.000) 5.799 4.121 ( 0.000 6.715 -0.000) 6.715 4.373 ( 0.000 21.871 -0.000) 21.871 5.628 ( 0.000 13.375 -0.000) 13.375 5.846 ( 0.000 13.222 -0.000) 13.222 6.057 ( -0.000 -6.109 0.000) 6.109 6.450 ( 0.000 28.540 -0.000) 28.540 6.485 ( 0.000 1.942 -0.000) 1.942 8.720 ( 0.000 0.474 -0.000) 0.474 9.752 ( 0.000 11.623 -0.000) 11.623 9.789 ( 0.000 4.907 -0.000) 4.907 9.983 ( 0.000 2.247 -0.000) 2.247 10.537 ( 0.000 9.835 -0.000) 9.835 10.670 ( 0.000 5.911 -0.000) 5.911 11.869 ( -0.000 -4.088 0.000) 4.088 12.671 ( 0.000 6.284 -0.000) 6.284 13.952 ( -0.000 -11.365 0.000) 11.365 14.079 ( -0.000 -7.332 0.000) 7.332 15.580 ( -0.000 -4.033 0.000) 4.033 17.572 ( 0.000 42.476 -0.000) 42.476 20.578 ( -0.000 -1.890 0.000) 1.890 ======================= Grid point 184 (87/147) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( -9.374 17.697 -0.000) 20.026 2.169 ( 4.865 18.414 -0.000) 19.046 3.116 ( 25.169 7.363 0.000) 26.224 4.037 ( -5.091 6.282 -0.000) 8.086 4.374 ( 7.889 2.058 0.000) 8.153 4.784 ( -2.500 20.759 -0.000) 20.909 5.620 ( -29.960 12.339 -0.000) 32.401 5.881 ( -2.956 6.884 -0.000) 7.492 5.904 ( -1.390 -8.119 0.000) 8.237 6.320 ( -18.040 -0.291 -0.000) 18.043 7.416 ( 32.850 23.799 0.000) 40.565 8.774 ( 1.532 4.332 -0.000) 4.595 9.751 ( 1.025 -6.943 0.000) 7.018 9.895 ( 6.886 4.550 0.000) 8.253 10.382 ( 11.656 13.361 0.000) 17.731 10.636 ( -1.221 4.573 -0.000) 4.733 10.945 ( 14.176 5.376 0.000) 15.161 11.882 ( -4.653 11.191 -0.000) 12.120 12.799 ( 2.074 3.401 0.000) 3.983 13.631 ( -5.581 -9.114 -0.000) 10.687 14.211 ( 24.071 -8.228 0.000) 25.438 15.632 ( 11.872 -3.424 0.000) 12.355 18.385 ( 5.370 34.701 -0.000) 35.114 20.505 ( -2.870 -1.382 -0.000) 3.186 ======================= Grid point 185 (88/147) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( -2.639 10.162 -0.000) 10.499 2.531 ( 3.817 9.429 -0.000) 10.172 3.657 ( 22.379 -0.026 0.000) 22.379 4.128 ( 2.525 5.655 -0.000) 6.193 4.426 ( -3.672 -1.370 -0.000) 3.919 4.990 ( -9.900 10.364 -0.000) 14.333 5.175 ( -30.480 5.573 -0.000) 30.985 5.699 ( -1.846 -9.379 0.000) 9.558 5.852 ( -23.990 -2.366 -0.000) 24.107 5.913 ( -2.155 0.680 -0.000) 2.260 8.394 ( 30.024 10.940 0.000) 31.955 8.990 ( 7.425 10.781 0.000) 13.090 9.672 ( 7.973 -10.326 0.000) 13.047 10.141 ( 11.489 0.605 0.000) 11.505 10.721 ( 2.136 3.592 0.000) 4.180 10.780 ( 7.731 7.808 0.000) 10.988 11.359 ( 17.939 3.973 0.000) 18.374 12.123 ( -0.325 18.047 -0.000) 18.050 12.800 ( 1.302 -8.297 0.000) 8.398 13.441 ( -3.729 -0.840 -0.000) 3.822 14.691 ( 36.108 -3.315 0.000) 36.259 15.855 ( 15.341 -2.121 0.000) 15.486 19.082 ( 10.034 21.347 -0.000) 23.588 20.434 ( 0.056 -3.547 0.000) 3.548 ======================= Grid point 186 (89/147) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 2.127 4.400 -0.000) 4.887 2.673 ( 0.668 1.201 -0.000) 1.374 3.978 ( 14.907 -3.448 0.000) 15.300 4.188 ( -14.866 0.670 -0.000) 14.881 4.336 ( 2.899 4.936 0.000) 5.724 4.700 ( -25.383 -2.619 -0.000) 25.518 4.774 ( -13.218 0.040 -0.000) 13.218 5.434 ( -8.640 -7.751 -0.000) 11.607 5.557 ( -2.901 0.396 -0.000) 2.928 5.837 ( -1.773 -4.061 0.000) 4.431 8.963 ( 22.713 -1.372 0.000) 22.754 9.477 ( 14.527 13.488 0.000) 19.823 9.631 ( 11.931 -14.732 0.000) 18.958 10.304 ( 8.779 -5.253 0.000) 10.231 10.855 ( 2.017 5.737 -0.000) 6.082 10.993 ( 2.499 4.422 0.000) 5.079 11.747 ( 19.400 -1.778 0.000) 19.482 12.527 ( 4.828 17.915 -0.000) 18.554 12.569 ( 1.699 -16.270 0.000) 16.358 13.388 ( -4.760 1.325 -0.000) 4.941 15.381 ( 34.410 0.831 0.000) 34.420 16.089 ( 11.835 -2.254 0.000) 12.048 19.591 ( 14.877 6.679 0.000) 16.308 20.344 ( 4.124 -10.502 0.000) 11.282 ======================= Grid point 187 (90/147) ======================= q-point: ( 0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 4.047 1.640 0.000) 4.367 2.635 ( -1.275 -3.398 0.000) 3.629 3.983 ( -15.075 12.758 -0.000) 19.749 4.144 ( -0.366 2.671 -0.000) 2.696 4.178 ( -13.315 -2.451 -0.000) 13.538 4.313 ( -0.923 -7.600 0.000) 7.656 4.812 ( 7.549 6.126 0.000) 9.722 5.119 ( -6.597 -9.902 -0.000) 11.898 5.593 ( 3.274 1.477 0.000) 3.591 5.710 ( -1.265 -5.521 0.000) 5.664 9.312 ( 21.948 -7.037 0.000) 23.048 9.533 ( 11.320 -19.248 0.000) 22.330 9.954 ( 12.966 7.478 0.000) 14.967 10.248 ( 0.843 -10.251 0.000) 10.286 10.995 ( 0.269 5.690 -0.000) 5.697 11.058 ( -2.515 2.425 -0.000) 3.494 12.041 ( 19.368 -6.021 0.000) 20.282 12.293 ( 5.121 -18.541 0.000) 19.235 12.947 ( 5.574 13.940 -0.000) 15.014 13.250 ( -8.855 -2.506 -0.000) 9.202 15.944 ( 21.091 0.037 0.000) 21.091 16.170 ( 5.280 -7.924 0.000) 9.522 19.935 ( 18.530 -3.873 0.000) 18.930 20.178 ( 6.676 -17.343 0.000) 18.583 ======================= Grid point 195 (91/147) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -0.000 -13.807 -3.625) 14.275 2.606 ( -0.000 -10.389 -6.653) 12.337 3.835 ( -0.000 -7.911 14.598) 16.604 4.027 ( -0.000 -6.739 2.627) 7.233 4.256 ( -0.000 -13.866 -24.612) 28.249 4.514 ( 0.000 4.951 12.181) 13.148 5.412 ( -0.000 -9.663 0.895) 9.704 6.101 ( -0.000 -11.671 -0.347) 11.676 6.199 ( -0.000 -14.087 14.031) 19.882 6.493 ( -0.000 -0.538 0.528) 0.754 7.212 ( -0.000 -26.172 7.075) 27.112 7.813 ( -0.000 -22.771 3.345) 23.015 9.584 ( 0.000 4.860 8.616) 9.892 9.824 ( -0.000 -6.989 1.968) 7.261 10.386 ( 0.000 4.472 -8.322) 9.448 10.794 ( -0.000 -7.005 -2.442) 7.419 10.915 ( -0.000 -1.852 -2.209) 2.883 12.184 ( -0.000 -7.639 -7.526) 10.724 12.567 ( 0.000 4.027 -7.294) 8.332 13.769 ( 0.000 3.948 3.890) 5.542 14.052 ( 0.000 13.787 1.265) 13.845 15.616 ( 0.000 5.665 -2.360) 6.137 18.564 ( -0.000 -34.773 -3.866) 34.987 19.770 ( -0.000 -21.799 13.423) 25.600 ======================= Grid point 196 (92/147) ======================= q-point: (-0.47 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 10.079 -13.232 -3.275) 16.952 2.451 ( 8.510 -13.803 -13.654) 21.198 3.615 ( -1.369 -15.981 -4.459) 16.648 3.759 ( -4.357 -4.805 14.492) 15.877 4.187 ( 14.141 -12.330 -12.770) 22.695 4.598 ( 2.744 -0.741 3.779) 4.729 5.215 ( -4.892 -5.556 3.464) 8.173 5.660 ( -12.477 -9.574 0.385) 15.732 5.882 ( -1.770 -15.946 15.792) 22.512 6.107 ( -20.461 -4.617 6.618) 21.994 7.147 ( 31.804 -25.380 0.664) 40.695 7.541 ( 15.465 -22.279 8.772) 28.504 9.623 ( 0.921 -2.706 4.013) 4.927 9.765 ( 6.558 -5.316 6.433) 10.613 10.485 ( 3.550 0.867 -7.774) 8.590 10.657 ( 0.232 -4.454 -4.428) 6.285 10.937 ( 4.181 -2.915 1.625) 5.349 12.038 ( -1.511 -4.681 0.834) 4.989 12.686 ( -2.434 8.664 -18.636) 20.695 13.931 ( 3.370 4.817 3.777) 6.988 14.479 ( 16.741 15.305 -0.207) 22.683 15.743 ( 1.160 1.068 -0.692) 1.722 17.892 ( 11.092 -40.638 -6.102) 42.564 19.270 ( 4.348 -31.631 21.351) 38.409 ======================= Grid point 197 (93/147) ======================= q-point: (-0.47 -0.13 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 12.170 -12.170 -0.849) 17.231 2.402 ( 12.653 -12.653 -21.122) 27.682 3.393 ( 10.145 -10.145 -9.103) 16.992 3.689 ( 1.539 -1.539 22.412) 22.518 4.222 ( 14.907 -14.907 -9.163) 22.987 4.602 ( 3.554 -3.554 -5.930) 7.773 5.040 ( -7.745 7.745 -1.611) 11.071 5.577 ( 5.847 -5.847 11.455) 14.128 5.597 ( 4.929 -4.929 16.287) 17.716 5.829 ( -6.532 6.532 7.518) 11.910 7.223 ( 29.475 -29.475 -2.152) 41.740 7.481 ( 19.526 -19.526 10.876) 29.678 9.594 ( 3.811 -3.811 1.695) 5.650 9.788 ( 6.819 -6.819 8.598) 12.920 10.524 ( 3.192 -3.192 -7.787) 9.001 10.629 ( 2.572 -2.572 -4.914) 6.114 10.949 ( 3.156 -3.156 2.663) 5.198 11.975 ( 0.118 -0.118 3.638) 3.642 12.752 ( -7.270 7.270 -20.295) 22.751 14.009 ( -3.360 3.360 3.103) 5.675 15.010 ( 2.078 -2.078 -6.713) 7.328 15.621 ( 5.195 -5.195 8.574) 11.291 17.606 ( 27.353 -27.353 -10.792) 40.160 18.937 ( 23.545 -23.545 25.881) 42.173 ======================= Grid point 203 (94/147) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( -8.229 8.229 22.030) 24.915 2.871 ( -11.378 11.378 -2.018) 16.217 3.606 ( -0.257 0.257 -0.795) 0.874 3.992 ( 11.699 -11.699 4.321) 17.099 4.098 ( 6.443 -6.443 -23.348) 25.063 4.573 ( 7.852 -7.852 2.443) 11.370 4.815 ( -4.306 4.306 7.747) 9.854 5.231 ( 3.528 -3.528 -5.164) 7.180 5.824 ( 1.182 -1.182 0.957) 1.926 6.091 ( -1.361 1.361 2.443) 3.111 8.764 ( -11.483 11.483 -7.955) 18.083 9.288 ( -19.631 19.631 5.921) 28.386 10.028 ( -6.474 6.474 3.329) 9.742 10.333 ( 0.782 -0.782 -13.518) 13.563 10.722 ( -5.869 5.869 5.681) 10.059 10.724 ( -3.980 3.980 -1.769) 5.900 11.913 ( -15.530 15.530 -1.051) 21.988 12.139 ( -8.430 8.430 5.936) 13.317 12.928 ( -4.177 4.177 -4.825) 7.627 13.396 ( 8.950 -8.950 4.776) 13.529 15.707 ( -13.207 13.207 2.211) 18.807 16.211 ( -4.803 4.803 -3.357) 7.576 19.380 ( -20.801 20.801 4.621) 29.778 20.343 ( -6.950 6.950 -8.170) 12.781 ======================= Grid point 219 (95/147) ======================= q-point: ( 0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 0.000 -1.052 -15.985) 16.019 2.769 ( 0.000 4.612 0.627) 4.654 3.376 ( -0.000 2.303 32.274) 32.356 4.186 ( -0.000 -1.795 -0.367) 1.832 4.306 ( 0.000 2.789 -4.752) 5.510 5.174 ( -0.000 -7.743 -21.996) 23.319 5.505 ( 0.000 2.968 5.667) 6.397 6.217 ( -0.000 -4.989 19.032) 19.675 6.400 ( 0.000 3.150 -0.297) 3.164 6.444 ( -0.000 -3.261 0.328) 3.278 7.613 ( -0.000 -0.979 7.413) 7.478 8.716 ( -0.000 -6.798 -15.570) 16.989 9.225 ( -0.000 -6.020 11.750) 13.202 9.977 ( -0.000 -1.108 0.592) 1.257 10.505 ( 0.000 3.375 -14.398) 14.788 10.905 ( 0.000 4.504 3.946) 5.989 10.960 ( 0.000 1.367 -0.929) 1.652 12.400 ( 0.000 15.286 -9.974) 18.252 12.635 ( -0.000 -11.165 1.440) 11.258 13.590 ( 0.000 2.641 7.132) 7.605 13.695 ( -0.000 -2.961 0.392) 2.986 15.479 ( 0.000 1.880 -0.099) 1.883 19.197 ( 0.000 4.327 2.350) 4.924 20.287 ( -0.000 -9.304 -2.661) 9.677 ======================= Grid point 220 (96/147) ======================= q-point: (-0.65 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 1.971 -7.470 -13.294) 15.376 2.890 ( 7.689 -0.403 1.365) 7.819 3.383 ( 1.380 -3.762 25.134) 25.451 4.120 ( 0.552 -6.352 0.677) 6.411 4.385 ( 3.010 3.227 -1.500) 4.661 4.996 ( 0.340 -9.639 -20.269) 22.447 5.454 ( -5.563 -3.173 3.699) 7.396 6.006 ( -21.825 -4.975 0.807) 22.400 6.024 ( -13.651 -7.996 17.500) 23.591 6.156 ( -18.183 -5.068 4.080) 19.312 7.831 ( 28.225 -12.195 3.865) 30.988 8.521 ( 15.461 -24.510 -5.723) 29.539 9.348 ( 5.885 7.764 6.433) 11.674 9.959 ( 4.401 -5.377 1.220) 7.054 10.615 ( 4.546 3.413 -14.542) 15.614 10.879 ( -0.982 -0.039 -3.057) 3.211 11.116 ( 11.234 -3.531 3.023) 12.158 12.352 ( -1.696 -14.880 5.938) 16.110 12.680 ( -0.376 13.711 -14.993) 20.320 13.634 ( -2.638 4.199 7.041) 8.612 14.005 ( 27.389 5.033 1.346) 27.880 15.633 ( 8.495 3.592 -0.530) 9.239 19.141 ( 5.279 -14.548 0.215) 15.477 20.018 ( -0.428 -18.043 1.602) 18.119 ======================= Grid point 221 (97/147) ======================= q-point: (-0.65 -0.15 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 7.221 -10.152 -8.476) 15.069 3.004 ( 5.420 -2.237 16.005) 17.046 3.329 ( 5.952 -7.055 0.959) 9.280 3.949 ( 0.999 -11.379 -1.687) 11.547 4.559 ( 5.531 5.285 1.635) 7.823 4.840 ( -0.152 -6.482 -12.215) 13.829 5.151 ( -15.114 -6.671 -1.344) 16.575 5.431 ( -23.863 1.457 5.878) 24.619 5.652 ( -7.624 -7.296 6.833) 12.571 5.781 ( -4.384 -10.911 13.762) 18.102 8.088 ( 26.776 -16.935 0.290) 31.684 8.400 ( 22.980 -27.184 -0.634) 35.601 9.623 ( 9.214 3.724 3.869) 10.665 9.925 ( 5.479 -8.346 1.856) 10.154 10.787 ( 6.944 1.437 -12.353) 14.244 10.878 ( 3.131 -2.452 -7.070) 8.112 11.242 ( 13.622 -7.873 1.607) 15.816 12.034 ( -1.768 -13.255 10.105) 16.761 12.905 ( 0.195 8.990 -17.376) 19.564 13.651 ( -5.680 5.768 8.846) 11.991 14.787 ( 35.940 7.770 -0.065) 36.770 15.822 ( 5.964 -2.692 0.942) 6.611 18.921 ( 15.229 -25.490 -4.547) 30.039 19.608 ( 3.892 -25.555 8.167) 27.109 ======================= Grid point 222 (98/147) ======================= q-point: (-0.65 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 10.123 -10.123 -6.627) 15.776 3.019 ( 1.671 -1.671 29.068) 29.164 3.344 ( 8.741 -8.741 -17.038) 21.050 3.820 ( 8.312 -8.312 -1.593) 11.862 4.732 ( -9.347 9.347 -9.415) 16.229 4.788 ( 2.094 -2.094 -1.008) 3.128 4.821 ( 2.793 -2.793 -0.269) 3.959 5.203 ( -11.753 11.753 11.929) 20.459 5.548 ( 5.404 -5.404 9.895) 12.502 5.588 ( 3.407 -3.407 7.556) 8.961 8.194 ( 20.546 -20.546 -3.358) 29.249 8.351 ( 27.176 -27.176 3.136) 38.560 9.793 ( 6.770 -6.770 0.132) 9.575 9.858 ( 5.404 -5.404 5.023) 9.145 10.870 ( 5.582 -5.582 -8.060) 11.282 10.897 ( 2.185 -2.185 -11.160) 11.580 11.317 ( 12.279 -12.279 -3.032) 17.628 11.858 ( 4.450 -4.450 14.952) 16.223 13.001 ( -2.437 2.437 -18.607) 18.923 13.648 ( -7.341 7.341 10.156) 14.523 15.408 ( 10.274 -10.274 -6.526) 15.928 15.711 ( 8.302 -8.302 7.970) 14.190 18.829 ( 23.406 -23.406 -10.799) 34.818 19.346 ( 19.117 -19.117 14.914) 30.876 ======================= Grid point 231 (99/147) ======================= q-point: (-0.24 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 0.000 3.505 -20.097) 20.400 1.353 ( -0.000 -16.021 -22.743) 27.820 2.001 ( -0.000 -37.458 -29.211) 47.501 3.722 ( -0.000 -4.203 5.224) 6.704 3.748 ( -0.000 -5.739 5.499) 7.949 4.226 ( -0.000 -4.889 -12.652) 13.564 5.407 ( -0.000 -7.239 -0.151) 7.241 5.480 ( -0.000 -12.480 1.079) 12.526 5.654 ( 0.000 13.826 9.839) 16.970 5.959 ( -0.000 -5.371 15.327) 16.241 6.403 ( -0.000 -1.308 0.302) 1.343 6.807 ( -0.000 -28.285 21.200) 35.348 9.554 ( -0.000 -2.615 3.809) 4.620 9.583 ( -0.000 -5.210 4.501) 6.885 10.314 ( 0.000 -0.102 -5.132) 5.133 10.345 ( -0.000 -3.481 -4.075) 5.359 11.491 ( 0.000 8.875 27.863) 29.242 12.214 ( 0.000 6.944 5.767) 9.026 13.240 ( 0.000 57.775 -32.709) 66.392 14.129 ( 0.000 2.478 6.598) 7.049 14.842 ( 0.000 17.513 -15.755) 23.557 15.819 ( 0.000 2.330 -4.346) 4.931 16.035 ( -0.000 -32.423 -2.530) 32.522 17.926 ( -0.000 -77.095 38.219) 86.048 ======================= Grid point 236 (100/147) ======================= q-point: (-0.24 -0.16 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( 3.078 11.048 -18.065) 21.398 3.098 ( 10.724 3.958 -6.408) 13.105 3.564 ( -3.839 -5.972 5.086) 8.733 3.859 ( -4.405 -10.165 -0.095) 11.078 3.976 ( -4.141 -10.007 17.291) 20.403 4.435 ( -5.901 -16.318 1.029) 17.383 4.884 ( 3.207 3.761 -6.605) 8.250 5.201 ( -1.159 -1.424 4.717) 5.062 5.787 ( -1.678 2.758 -2.914) 4.350 6.132 ( 1.756 -4.159 -4.324) 6.251 8.972 ( 9.037 13.335 7.091) 17.601 9.577 ( 10.195 15.693 -5.134) 19.406 10.122 ( 2.803 7.899 -4.215) 9.382 10.319 ( -0.651 -0.485 11.619) 11.648 10.710 ( -1.302 9.688 -1.190) 9.847 10.869 ( 5.652 1.868 -0.368) 5.964 12.136 ( 6.566 17.820 -0.236) 18.992 12.360 ( 14.532 6.370 -2.722) 16.099 12.906 ( -7.705 6.661 2.715) 10.541 13.289 ( -1.292 -11.028 -2.929) 11.484 15.875 ( 4.969 19.541 -1.085) 20.192 16.271 ( 1.522 6.338 1.756) 6.751 19.742 ( 15.269 17.478 -3.256) 23.435 20.438 ( 2.278 6.175 4.941) 8.230 ======================= Grid point 237 (101/147) ======================= q-point: (-0.24 -0.16 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( -1.109 5.301 -19.976) 20.697 3.214 ( 4.863 -6.428 -19.291) 20.907 3.402 ( 1.094 -1.838 10.228) 10.450 3.562 ( -5.819 -7.388 14.375) 17.179 3.899 ( 5.051 -0.627 5.444) 7.453 4.075 ( -4.337 -9.329 8.032) 13.052 5.008 ( 2.394 3.522 -2.210) 4.798 5.139 ( -2.313 -2.215 0.828) 3.308 5.862 ( 0.327 5.156 -4.299) 6.721 6.044 ( -1.168 -4.398 -5.854) 7.415 9.366 ( -0.315 15.682 6.641) 17.033 9.802 ( 2.296 -2.412 2.271) 4.031 10.267 ( -2.110 5.873 -4.356) 7.611 10.330 ( -0.655 2.228 2.190) 3.192 10.841 ( -0.230 5.107 0.267) 5.119 10.947 ( 1.775 -0.952 0.637) 2.113 12.509 ( -0.102 15.651 -0.998) 15.683 12.763 ( -4.810 4.743 -0.982) 6.826 12.784 ( 4.218 4.351 0.058) 6.060 13.081 ( 0.568 -12.084 0.201) 12.099 16.228 ( 0.774 10.349 0.026) 10.378 16.360 ( -1.011 1.999 -0.022) 2.240 20.230 ( 2.297 14.285 -0.102) 14.468 20.503 ( -2.745 1.050 0.136) 2.942 ======================= Grid point 243 (102/147) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 0.000 19.650 -0.000) 19.650 2.286 ( 0.000 19.014 -0.000) 19.014 2.798 ( 0.000 8.093 -0.000) 8.093 4.143 ( 0.000 4.160 -0.000) 4.160 4.239 ( 0.000 5.353 -0.000) 5.353 4.809 ( 0.000 21.714 -0.000) 21.714 5.850 ( 0.000 8.973 -0.000) 8.973 5.917 ( -0.000 -8.363 0.000) 8.363 6.088 ( 0.000 11.414 -0.000) 11.414 6.512 ( 0.000 0.627 -0.000) 0.627 6.984 ( 0.000 25.517 -0.000) 25.517 8.760 ( 0.000 3.619 -0.000) 3.619 9.698 ( -0.000 -11.359 0.000) 11.359 9.885 ( 0.000 4.655 -0.000) 4.655 10.240 ( 0.000 17.476 -0.000) 17.476 10.722 ( 0.000 0.480 -0.000) 0.480 10.729 ( 0.000 9.603 -0.000) 9.603 11.934 ( 0.000 9.870 -0.000) 9.870 12.779 ( 0.000 4.078 -0.000) 4.078 13.719 ( -0.000 -12.017 0.000) 12.017 13.930 ( -0.000 -7.753 0.000) 7.753 15.508 ( -0.000 -3.192 0.000) 3.192 18.335 ( 0.000 35.349 -0.000) 35.349 20.538 ( -0.000 -2.474 0.000) 2.474 ======================= Grid point 244 (103/147) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -10.193 10.523 -0.000) 14.650 2.464 ( 2.775 11.910 -0.000) 12.229 3.204 ( 23.191 2.090 0.000) 23.285 4.137 ( -3.085 3.734 -0.000) 4.844 4.399 ( 4.546 0.598 0.000) 4.585 5.128 ( -4.659 14.358 -0.000) 15.095 5.726 ( -0.987 -10.068 0.000) 10.117 5.817 ( -29.376 7.547 -0.000) 30.330 5.971 ( -6.508 2.415 -0.000) 6.942 6.298 ( -19.370 -2.175 -0.000) 19.492 7.786 ( 31.066 13.463 0.000) 33.858 8.890 ( 3.179 7.802 -0.000) 8.425 9.501 ( 8.894 -17.388 0.000) 19.531 9.987 ( 4.041 3.362 0.000) 5.257 10.625 ( 7.256 11.039 0.000) 13.210 10.701 ( -0.697 3.075 -0.000) 3.153 11.049 ( 13.442 4.627 0.000) 14.216 12.164 ( -2.943 16.973 -0.000) 17.226 12.788 ( 0.091 -5.491 0.000) 5.491 13.498 ( -2.374 -3.711 -0.000) 4.405 14.064 ( 25.924 -6.585 0.000) 26.747 15.584 ( 11.331 -1.359 0.000) 11.412 18.943 ( 4.480 22.147 -0.000) 22.596 20.452 ( -1.431 -4.586 0.000) 4.804 ======================= Grid point 245 (104/147) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -2.600 3.970 -0.000) 4.746 2.652 ( 1.381 3.019 -0.000) 3.319 3.627 ( 20.727 -3.006 0.000) 20.944 4.188 ( 3.141 -0.157 0.000) 3.145 4.419 ( -2.040 1.088 -0.000) 2.312 5.112 ( -16.049 2.549 -0.000) 16.250 5.260 ( -33.955 3.267 -0.000) 34.112 5.511 ( -1.086 -9.857 0.000) 9.917 5.807 ( -20.945 -2.473 -0.000) 21.091 5.878 ( -2.568 -4.247 -0.000) 4.963 8.479 ( 27.628 -1.524 0.000) 27.670 9.227 ( 10.652 12.711 0.000) 16.584 9.372 ( 14.590 -19.917 0.000) 24.689 10.133 ( 8.131 -1.972 0.000) 8.366 10.806 ( 2.679 5.084 -0.000) 5.747 10.903 ( 6.017 4.693 0.000) 7.631 11.387 ( 17.307 -1.199 0.000) 17.348 12.482 ( -0.109 18.745 -0.000) 18.745 12.564 ( -0.852 -15.154 0.000) 15.178 13.455 ( -2.393 1.406 -0.000) 2.775 14.648 ( 39.199 -0.770 0.000) 39.207 15.831 ( 14.087 -0.370 0.000) 14.092 19.351 ( 9.782 5.998 0.000) 11.474 20.299 ( 0.616 -10.837 0.000) 10.855 ======================= Grid point 246 (105/147) ======================= q-point: ( 0.17 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 2.982 0.337 0.000) 3.001 2.649 ( -0.272 -3.525 0.000) 3.535 3.897 ( 15.851 -4.915 0.000) 16.595 4.148 ( -0.150 -5.428 0.000) 5.431 4.454 ( -8.327 7.699 -0.000) 11.341 4.670 ( -26.251 0.490 -0.000) 26.255 4.792 ( -12.246 1.867 -0.000) 12.387 5.238 ( -5.507 -11.134 0.000) 12.421 5.578 ( -2.713 0.346 -0.000) 2.735 5.731 ( -1.044 -6.601 0.000) 6.683 8.864 ( 24.448 -8.841 0.000) 25.998 9.267 ( 15.943 -22.136 0.000) 27.280 9.692 ( 13.682 8.499 0.000) 16.106 10.179 ( 5.650 -7.803 0.000) 9.634 10.968 ( 2.538 5.438 -0.000) 6.001 11.053 ( 3.154 1.641 0.000) 3.556 11.665 ( 19.166 -6.149 0.000) 20.129 12.230 ( 1.120 -18.478 0.000) 18.512 12.857 ( 3.159 16.057 -0.000) 16.365 13.391 ( -5.745 -0.849 -0.000) 5.807 15.406 ( 34.197 2.035 0.000) 34.257 16.032 ( 8.977 -4.259 0.000) 9.936 19.586 ( 16.837 -6.896 0.000) 18.194 20.057 ( 4.944 -19.089 0.000) 19.718 ======================= Grid point 247 (106/147) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 2.092 -3.142 0.000) 3.775 2.547 ( 3.142 -2.092 0.000) 3.775 4.063 ( 7.065 -8.202 0.000) 10.825 4.063 ( 8.202 -7.065 0.000) 10.825 4.354 ( -15.976 15.685 -0.000) 22.389 4.354 ( -15.685 15.976 -0.000) 22.389 4.923 ( -5.310 -9.660 0.000) 11.024 4.923 ( 9.660 5.310 0.000) 11.024 5.608 ( -0.010 -4.495 0.000) 4.495 5.608 ( 4.495 0.010 0.000) 4.495 9.112 ( 16.198 -21.001 0.000) 26.522 9.112 ( 21.001 -16.198 0.000) 26.522 10.035 ( -0.926 -11.763 0.000) 11.799 10.035 ( 11.763 0.926 0.000) 11.799 11.077 ( -1.259 0.191 0.000) 1.273 11.077 ( -0.191 1.259 0.000) 1.273 11.921 ( 7.095 -17.921 0.000) 19.274 11.921 ( 17.921 -7.095 0.000) 19.274 13.188 ( -7.871 -0.287 0.000) 7.876 13.188 ( 0.287 7.871 0.000) 7.876 15.932 ( 2.455 -16.504 0.000) 16.686 15.932 ( 16.504 -2.455 0.000) 16.686 19.792 ( 12.162 -19.411 0.000) 22.907 19.792 ( 19.411 -12.162 0.000) 22.907 ======================= Grid point 256 (107/147) ======================= q-point: (-0.43 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -0.000 -12.588 -7.159) 14.481 2.360 ( -0.000 -14.661 -10.823) 18.223 3.628 ( -0.000 -15.149 4.094) 15.693 3.880 ( -0.000 -8.165 4.216) 9.189 3.969 ( -0.000 -14.505 -14.519) 20.523 4.569 ( -0.000 0.230 5.611) 5.615 5.240 ( -0.000 -6.618 6.056) 8.971 5.854 ( -0.000 -13.421 -0.219) 13.423 5.897 ( -0.000 -16.502 16.000) 22.985 6.468 ( -0.000 -1.813 0.458) 1.870 6.654 ( -0.000 -30.591 4.626) 30.939 7.365 ( -0.000 -23.170 10.051) 25.256 9.630 ( -0.000 -0.343 7.505) 7.513 9.683 ( -0.000 -7.151 2.723) 7.652 10.450 ( 0.000 1.770 -7.703) 7.903 10.651 ( -0.000 -7.435 -3.253) 8.115 10.902 ( 0.000 1.174 2.181) 2.477 12.055 ( -0.000 -4.936 2.134) 5.378 12.722 ( 0.000 12.752 -22.307) 25.695 13.853 ( 0.000 4.539 5.112) 6.837 14.337 ( 0.000 15.493 0.222) 15.495 15.730 ( 0.000 5.861 -3.114) 6.637 17.782 ( -0.000 -44.724 -4.338) 44.934 19.230 ( -0.000 -34.376 21.465) 40.528 ======================= Grid point 257 (108/147) ======================= q-point: (-0.43 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 6.300 -5.484 -9.409) 12.581 2.173 ( 10.264 -14.378 -18.326) 25.454 3.239 ( 5.318 -22.606 -13.324) 26.774 3.673 ( -0.476 -4.165 15.744) 16.292 3.935 ( 13.458 -12.874 -5.225) 19.343 4.546 ( 2.084 -3.824 -5.493) 7.010 5.182 ( -3.604 1.928 8.756) 9.663 5.494 ( -3.587 -7.013 4.046) 8.855 5.589 ( -0.182 -13.459 18.391) 22.791 5.981 ( -8.181 -8.976 7.933) 14.506 6.691 ( 23.711 -19.791 -2.560) 30.991 7.120 ( 16.706 -21.089 11.994) 29.456 9.547 ( 0.801 -4.083 2.889) 5.065 9.658 ( 5.999 -5.903 6.562) 10.672 10.470 ( 2.053 -1.952 -6.599) 7.181 10.560 ( 3.646 -5.311 -4.237) 7.711 10.946 ( -1.612 3.391 5.800) 6.909 11.989 ( -1.055 -0.672 7.968) 8.066 12.943 ( -11.428 18.210 -25.253) 33.165 14.011 ( 3.631 3.149 4.325) 6.466 14.806 ( 13.826 18.722 -3.511) 23.537 15.692 ( -10.077 -7.340 1.769) 12.592 17.137 ( 20.822 -34.935 -8.491) 41.546 18.563 ( 13.802 -40.701 26.799) 50.648 ======================= Grid point 280 (109/147) ======================= q-point: (-0.61 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( -0.000 -8.050 -18.270) 19.965 2.798 ( -0.000 -1.512 -1.456) 2.099 3.375 ( -0.000 -2.345 34.341) 34.421 4.116 ( -0.000 -5.359 0.488) 5.381 4.355 ( 0.000 2.538 -2.420) 3.506 4.988 ( -0.000 -10.961 -22.583) 25.103 5.505 ( -0.000 -3.559 3.937) 5.308 6.058 ( -0.000 -11.317 21.616) 24.399 6.305 ( -0.000 -8.430 -0.392) 8.439 6.472 ( 0.000 1.719 0.474) 1.783 7.460 ( -0.000 -14.135 5.443) 15.147 8.354 ( -0.000 -26.325 -5.367) 26.866 9.291 ( 0.000 8.242 6.327) 10.390 9.915 ( -0.000 -5.177 1.020) 5.277 10.568 ( 0.000 3.143 -14.835) 15.164 10.939 ( -0.000 -3.377 -1.460) 3.679 10.956 ( 0.000 0.653 2.353) 2.442 12.370 ( -0.000 -14.953 6.113) 16.154 12.688 ( 0.000 14.064 -16.736) 21.861 13.669 ( 0.000 0.296 1.593) 1.620 13.715 ( 0.000 9.700 7.532) 12.281 15.545 ( 0.000 4.809 -0.845) 4.883 19.091 ( -0.000 -15.403 0.651) 15.417 20.025 ( -0.000 -18.237 1.309) 18.284 ======================= Grid point 281 (110/147) ======================= q-point: (-0.61 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 2.744 -10.778 -16.733) 20.092 2.829 ( 9.998 -5.742 -2.371) 11.771 3.291 ( -0.310 -5.275 28.351) 28.840 3.959 ( -1.626 -10.150 0.193) 10.281 4.452 ( 4.462 3.461 1.608) 5.872 4.792 ( 3.383 -11.452 -20.132) 23.407 5.335 ( -3.946 -8.934 2.398) 10.057 5.772 ( -2.331 -14.575 22.090) 26.568 5.885 ( -20.528 -9.767 -1.825) 22.806 6.079 ( -26.079 -3.594 4.173) 26.654 7.524 ( 30.392 -18.973 2.572) 35.920 7.997 ( 17.523 -28.423 -1.195) 33.412 9.485 ( 4.844 5.318 4.618) 8.548 9.828 ( 3.992 -7.785 1.620) 8.898 10.668 ( 4.682 1.714 -12.769) 13.708 10.841 ( 0.681 -3.606 -4.239) 5.607 11.029 ( 8.155 -4.692 1.117) 9.475 12.068 ( -1.483 -13.793 9.740) 16.950 12.926 ( -2.022 12.027 -20.815) 24.125 13.723 ( -1.103 4.921 7.657) 9.169 14.169 ( 24.245 11.638 2.695) 27.028 15.709 ( 5.019 3.796 -0.737) 6.336 18.692 ( 8.085 -30.935 -2.084) 32.042 19.572 ( 0.483 -28.211 6.696) 28.999 ======================= Grid point 282 (111/147) ======================= q-point: (-0.61 -0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 7.332 -9.861 -13.483) 18.242 2.915 ( 10.122 -7.113 7.384) 14.407 3.222 ( 2.789 -3.239 8.935) 9.905 3.707 ( 2.620 -13.318 0.009) 13.573 4.638 ( 8.836 -0.522 0.757) 8.884 4.703 ( 5.500 -5.164 -11.449) 13.711 5.034 ( -11.296 -4.856 -1.362) 12.371 5.414 ( -7.203 -5.385 11.900) 14.916 5.498 ( -1.461 -7.472 9.072) 11.843 5.623 ( -11.109 -2.730 7.193) 13.513 7.720 ( 28.968 -20.849 1.150) 35.709 7.854 ( 23.003 -28.717 0.258) 36.795 9.641 ( 7.138 -1.871 1.970) 7.638 9.765 ( 4.983 -7.595 3.902) 9.886 10.754 ( 5.844 -4.357 -7.624) 10.548 10.831 ( 4.190 -2.908 -7.809) 9.327 11.100 ( 9.396 -6.127 -4.861) 12.226 11.825 ( -0.190 -7.918 14.967) 16.934 13.060 ( -4.062 7.644 -21.972) 23.615 13.775 ( -5.181 6.527 10.228) 13.193 14.972 ( 29.513 11.117 -1.636) 31.580 15.693 ( -2.899 -11.409 3.191) 12.196 18.379 ( 22.517 -28.759 -9.015) 37.621 19.054 ( 10.434 -30.883 14.640) 35.734 ======================= Grid point 292 (112/147) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.000 0.000 -26.642) 26.642 1.183 ( 0.000 0.000 -26.642) 26.642 1.480 ( 0.000 0.000 -34.012) 34.012 3.679 ( -0.000 -0.000 5.443) 5.443 3.679 ( -0.000 -0.000 5.443) 5.443 4.184 ( 0.000 0.000 -13.707) 13.707 5.334 ( 0.000 0.000 -0.164) 0.164 5.334 ( 0.000 0.000 -0.164) 0.164 5.914 ( -0.000 -0.000 18.366) 18.366 5.939 ( -0.000 -0.000 30.070) 30.070 6.390 ( -0.000 -0.000 0.292) 0.292 6.390 ( -0.000 -0.000 0.292) 0.292 9.529 ( -0.000 -0.000 3.987) 3.987 9.529 ( -0.000 -0.000 3.987) 3.987 10.311 ( 0.000 0.000 -4.260) 4.260 10.311 ( 0.000 0.000 -4.260) 4.260 11.585 ( -0.000 -0.000 30.035) 30.035 12.267 ( -0.000 -0.000 9.631) 9.631 14.154 ( -0.000 -0.000 6.782) 6.782 14.154 ( -0.000 -0.000 6.782) 6.782 15.064 ( 0.000 0.000 -23.053) 23.053 15.842 ( 0.000 0.000 -4.465) 4.465 15.842 ( 0.000 0.000 -4.465) 4.465 16.656 ( -0.000 -0.000 5.822) 5.822 ======================= Grid point 297 (113/147) ======================= q-point: (-0.20 -0.20 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.026 ( 4.708 4.708 -22.109) 23.089 3.152 ( 2.022 2.022 -13.863) 14.155 3.425 ( -4.707 -4.707 10.820) 12.704 3.735 ( -10.888 -10.888 15.114) 21.576 3.829 ( 1.317 1.317 1.820) 2.604 4.199 ( -8.621 -8.621 7.459) 14.292 4.949 ( 3.223 3.223 -4.767) 6.595 5.180 ( -1.489 -1.489 2.990) 3.658 5.837 ( 2.101 2.101 -4.254) 5.189 6.074 ( -2.031 -2.031 -4.377) 5.235 9.229 ( 12.152 12.152 7.108) 18.597 9.766 ( 4.025 4.025 -2.968) 6.419 10.242 ( 4.244 4.244 -4.449) 7.471 10.323 ( 0.793 0.793 8.501) 8.574 10.839 ( 2.233 2.233 1.408) 3.458 10.892 ( 2.528 2.528 -2.659) 4.456 12.464 ( 8.229 8.229 -2.148) 11.834 12.475 ( 12.760 12.760 1.022) 18.074 13.007 ( -0.584 -0.584 2.963) 3.076 13.068 ( -7.951 -7.951 -3.775) 11.861 16.141 ( 8.580 8.580 -0.925) 12.169 16.351 ( 2.147 2.147 1.335) 3.317 20.057 ( 13.945 13.945 -2.495) 19.879 20.522 ( 1.735 1.735 3.362) 4.162 ======================= Grid point 298 (114/147) ======================= q-point: (-0.20 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( -0.508 -0.508 -17.619) 17.634 3.118 ( 0.508 0.508 -17.619) 17.634 3.437 ( -3.414 -3.414 6.787) 8.328 3.437 ( 3.414 3.414 6.787) 8.328 3.947 ( -4.657 -4.657 10.228) 12.165 3.947 ( 4.657 4.657 10.228) 12.165 5.079 ( -3.291 -3.291 -0.637) 4.697 5.079 ( 3.291 3.291 -0.637) 4.697 5.958 ( -3.444 -3.444 -5.001) 6.980 5.958 ( 3.444 3.444 -5.001) 6.980 9.646 ( -7.864 -7.864 5.495) 12.405 9.646 ( 7.864 7.864 5.495) 12.405 10.342 ( -0.735 -0.735 -2.010) 2.263 10.342 ( 0.735 0.735 -2.010) 2.263 10.913 ( -1.003 -1.003 0.028) 1.419 10.913 ( 1.003 1.003 0.028) 1.419 12.770 ( -7.474 -7.474 -1.991) 10.755 12.770 ( 7.474 7.474 -1.991) 10.755 12.863 ( -6.839 -6.839 1.339) 9.764 12.863 ( 6.839 6.839 1.339) 9.764 16.352 ( -2.364 -2.364 0.003) 3.343 16.352 ( 2.364 2.364 0.003) 3.343 20.444 ( -5.805 -5.805 0.015) 8.210 20.444 ( 5.805 5.805 0.015) 8.210 ======================= Grid point 305 (115/147) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 0.000 12.841 -0.000) 12.841 2.589 ( 0.000 12.252 -0.000) 12.252 2.885 ( 0.000 1.242 -0.000) 1.242 4.198 ( 0.000 1.344 -0.000) 1.344 4.323 ( 0.000 3.295 -0.000) 3.295 5.174 ( 0.000 15.461 -0.000) 15.461 5.736 ( -0.000 -10.255 0.000) 10.255 5.958 ( 0.000 1.990 -0.000) 1.990 6.278 ( 0.000 8.198 -0.000) 8.198 6.503 ( -0.000 -1.744 0.000) 1.744 7.389 ( 0.000 15.117 -0.000) 15.117 8.860 ( 0.000 6.844 -0.000) 6.844 9.398 ( -0.000 -19.374 0.000) 19.374 9.957 ( 0.000 2.484 -0.000) 2.484 10.545 ( 0.000 13.432 -0.000) 13.432 10.732 ( 0.000 1.247 -0.000) 1.247 10.890 ( 0.000 6.571 -0.000) 6.571 12.199 ( 0.000 16.403 -0.000) 16.403 12.789 ( -0.000 -4.191 0.000) 4.191 13.529 ( -0.000 -6.332 0.000) 6.332 13.790 ( -0.000 -6.479 0.000) 6.479 15.466 ( -0.000 -0.870 0.000) 0.870 18.901 ( 0.000 22.330 -0.000) 22.330 20.469 ( -0.000 -5.113 0.000) 5.113 ======================= Grid point 306 (116/147) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( -9.896 3.025 -0.000) 10.348 2.625 ( 1.222 4.670 -0.000) 4.827 3.205 ( 21.979 -1.813 0.000) 22.054 4.169 ( -0.938 -0.716 -0.000) 1.180 4.404 ( 2.460 0.206 0.000) 2.469 5.327 ( -6.886 5.897 -0.000) 9.066 5.525 ( -0.469 -10.248 0.000) 10.259 5.870 ( -11.889 -3.292 -0.000) 12.336 6.007 ( -24.571 2.381 -0.000) 24.686 6.231 ( -19.420 -4.886 -0.000) 20.025 7.913 ( 29.263 -0.277 0.000) 29.264 9.075 ( 5.062 10.920 -0.000) 12.036 9.095 ( 12.668 -24.277 0.000) 27.383 10.010 ( 4.256 -1.054 0.000) 4.385 10.770 ( 0.619 3.991 -0.000) 4.039 10.793 ( 4.564 6.153 0.000) 7.661 11.100 ( 11.791 0.311 0.000) 11.795 12.513 ( -2.348 18.721 -0.000) 18.867 12.589 ( -1.438 -14.134 0.000) 14.207 13.486 ( -0.979 1.631 -0.000) 1.902 13.974 ( 27.439 -2.304 0.000) 27.536 15.585 ( 10.175 1.520 0.000) 10.288 19.214 ( 4.535 5.288 0.000) 6.967 20.307 ( -0.913 -11.060 0.000) 11.098 ======================= Grid point 307 (117/147) ======================= q-point: ( 0.21 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( -1.259 -1.366 -0.000) 1.858 2.650 ( 0.079 -2.985 0.000) 2.986 3.545 ( 20.163 -5.311 0.000) 20.850 4.117 ( 1.707 -6.794 0.000) 7.005 4.467 ( 2.592 3.400 0.000) 4.275 5.112 ( -17.196 -1.826 -0.000) 17.293 5.302 ( -33.219 0.949 -0.000) 33.233 5.322 ( -3.418 -9.627 0.000) 10.216 5.745 ( -15.275 -4.279 -0.000) 15.863 5.755 ( -1.967 -8.131 0.000) 8.366 8.359 ( 27.915 -10.456 0.000) 29.809 8.927 ( 18.751 -25.502 0.000) 31.654 9.448 ( 10.958 9.595 0.000) 14.565 10.055 ( 6.557 -6.061 0.000) 8.929 10.905 ( 3.581 4.713 0.000) 5.919 10.957 ( 5.787 0.902 0.000) 5.857 11.319 ( 16.055 -5.315 0.000) 16.912 12.241 ( -1.731 -17.692 0.000) 17.777 12.836 ( -0.858 17.641 -0.000) 17.662 13.477 ( -3.373 0.834 -0.000) 3.475 14.673 ( 39.379 3.573 0.000) 39.540 15.834 ( 10.986 0.188 0.000) 10.988 19.306 ( 11.807 -10.503 0.000) 15.802 20.002 ( 0.938 -20.095 0.000) 20.117 ======================= Grid point 308 (118/147) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 4.885 -1.600 0.000) 5.141 2.547 ( 0.040 -6.667 0.000) 6.667 3.792 ( 16.700 -5.646 0.000) 17.628 3.978 ( 3.517 -11.935 0.000) 12.442 4.629 ( -3.354 9.883 -0.000) 10.437 4.741 ( -21.028 7.073 -0.000) 22.185 4.845 ( -11.850 3.749 -0.000) 12.429 5.020 ( -4.751 -11.205 0.000) 12.171 5.555 ( 0.341 -2.737 0.000) 2.758 5.595 ( 1.267 -7.058 0.000) 7.170 8.627 ( 26.417 -15.498 0.000) 30.627 8.799 ( 18.669 -25.923 0.000) 31.946 9.800 ( 12.130 2.624 0.000) 12.410 10.003 ( 3.836 -10.163 0.000) 10.863 11.039 ( 3.269 1.010 0.000) 3.422 11.052 ( 4.424 -1.783 0.000) 4.769 11.547 ( 18.530 -4.663 0.000) 19.108 11.866 ( 0.145 -18.782 0.000) 18.783 13.143 ( 0.977 13.338 -0.000) 13.374 13.369 ( -7.883 -0.881 -0.000) 7.932 15.463 ( 30.772 3.831 0.000) 31.010 15.891 ( 3.095 -11.434 0.000) 11.845 19.359 ( 22.019 -15.157 0.000) 26.732 19.615 ( 7.525 -26.210 0.000) 27.269 ======================= Grid point 319 (119/147) ======================= q-point: (-0.38 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 0.000 -1.095 -14.936) 14.976 2.060 ( -0.000 -15.706 -15.399) 21.995 3.190 ( -0.000 -29.471 -16.552) 33.801 3.723 ( -0.000 -7.677 5.665) 9.541 3.748 ( -0.000 -8.578 4.062) 9.491 4.525 ( -0.000 -3.914 -4.823) 6.211 5.192 ( 0.000 1.512 15.661) 15.734 5.591 ( -0.000 -14.218 18.626) 23.432 5.602 ( -0.000 -12.098 -0.165) 12.099 6.071 ( -0.000 -28.589 5.211) 29.061 6.430 ( -0.000 -2.022 0.403) 2.061 6.928 ( -0.000 -21.631 11.146) 24.333 9.559 ( -0.000 -5.511 3.301) 6.424 9.579 ( -0.000 -4.362 5.883) 7.323 10.450 ( -0.000 -1.356 -6.470) 6.611 10.520 ( -0.000 -5.871 -3.858) 7.026 10.968 ( 0.000 5.227 7.412) 9.070 12.001 ( -0.000 -0.881 9.666) 9.706 13.090 ( 0.000 25.652 -27.060) 37.286 13.935 ( 0.000 3.785 5.930) 7.035 14.659 ( 0.000 18.419 -2.466) 18.583 15.834 ( 0.000 4.666 -3.609) 5.899 16.896 ( -0.000 -45.006 -4.544) 45.234 18.429 ( -0.000 -48.601 25.596) 54.929 ======================= Grid point 320 (120/147) ======================= q-point: (-0.38 -0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -4.138 4.138 -17.032) 18.009 1.921 ( 11.062 -11.062 -21.003) 26.189 2.793 ( 20.709 -20.709 -21.396) 36.270 3.605 ( 2.337 -2.337 12.332) 12.767 3.719 ( 8.868 -8.868 1.470) 12.626 4.481 ( 2.477 -2.477 -8.827) 9.497 5.253 ( -3.565 3.565 13.070) 14.009 5.401 ( 3.139 -3.139 3.661) 5.755 5.401 ( 4.038 -4.038 24.100) 24.767 5.758 ( 12.646 -12.646 8.070) 19.621 6.437 ( 6.466 -6.466 -2.110) 9.385 6.745 ( 16.614 -16.614 9.865) 25.483 9.487 ( 1.902 -1.902 3.280) 4.242 9.549 ( 4.905 -4.905 5.088) 8.603 10.431 ( 1.608 -1.608 -5.093) 5.578 10.470 ( 3.604 -3.604 -4.401) 6.734 11.029 ( -4.188 4.188 9.756) 11.414 11.995 ( -0.776 0.776 12.592) 12.640 13.364 ( -23.189 23.189 -19.648) 38.229 14.038 ( 0.820 -0.820 5.141) 5.270 15.149 ( -8.438 8.438 -10.323) 15.779 15.534 ( -2.501 2.501 4.441) 5.677 16.585 ( 24.282 -24.282 -10.478) 35.903 17.773 ( 36.775 -36.775 25.082) 57.740 ======================= Grid point 343 (121/147) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -0.000 -10.913 -21.349) 23.977 2.716 ( -0.000 -6.808 -3.880) 7.836 3.298 ( -0.000 -5.196 34.720) 35.106 3.982 ( -0.000 -8.328 1.619) 8.484 4.406 ( 0.000 2.502 0.396) 2.533 4.753 ( -0.000 -13.487 -23.328) 26.946 5.366 ( -0.000 -10.447 2.868) 10.834 5.792 ( -0.000 -15.802 23.681) 28.469 6.107 ( -0.000 -11.817 -0.243) 11.820 6.483 ( -0.000 -0.460 0.378) 0.595 7.091 ( -0.000 -23.454 3.777) 23.756 7.805 ( -0.000 -29.138 -0.637) 29.145 9.439 ( 0.000 5.946 4.920) 7.718 9.787 ( -0.000 -7.615 1.422) 7.747 10.621 ( 0.000 2.004 -13.000) 13.153 10.842 ( -0.000 -6.321 -1.917) 6.606 10.942 ( -0.000 -1.380 -0.063) 1.381 12.084 ( -0.000 -13.982 9.635) 16.980 12.954 ( 0.000 13.829 -22.161) 26.122 13.701 ( 0.000 2.742 2.544) 3.740 13.949 ( 0.000 14.137 8.316) 16.402 15.656 ( 0.000 6.401 -1.422) 6.557 18.614 ( -0.000 -33.204 -1.132) 33.224 19.570 ( -0.000 -28.963 6.190) 29.617 ======================= Grid point 344 (122/147) ======================= q-point: (-0.57 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 2.127 -8.362 -21.192) 22.881 2.678 ( 11.988 -9.494 -6.175) 16.491 3.200 ( 0.516 -3.603 28.905) 29.133 3.732 ( -4.587 -13.162 0.438) 13.946 4.461 ( 9.065 -8.762 -6.120) 14.014 4.592 ( 4.862 -3.538 -10.877) 12.429 5.133 ( -0.684 -11.005 3.895) 11.694 5.463 ( 0.261 -17.247 23.218) 28.924 5.683 ( -14.692 -10.142 -2.141) 17.981 5.989 ( -23.849 -6.075 4.807) 25.075 7.124 ( 31.608 -21.478 0.892) 38.225 7.455 ( 17.479 -26.995 1.437) 32.192 9.537 ( 3.524 0.029 3.597) 5.035 9.675 ( 3.814 -7.575 2.543) 8.854 10.661 ( 3.464 -2.668 -7.822) 8.961 10.750 ( 3.710 -5.575 -3.718) 7.659 10.971 ( 3.958 -0.694 -5.424) 6.750 11.840 ( -0.942 -9.359 13.843) 16.737 13.159 ( -5.833 12.387 -23.161) 26.905 13.820 ( 1.430 4.845 7.364) 8.930 14.446 ( 20.698 16.974 2.788) 26.913 15.754 ( -2.684 -0.092 -0.365) 2.711 18.003 ( 14.911 -38.301 -4.376) 41.333 18.930 ( 3.154 -37.826 11.761) 39.738 ======================= Grid point 345 (123/147) ======================= q-point: (-0.57 -0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 5.042 -5.042 -19.233) 20.512 2.729 ( 11.887 -11.887 -3.378) 17.147 3.210 ( -1.061 1.061 16.721) 16.788 3.467 ( 9.662 -9.662 2.667) 13.922 4.449 ( 13.874 -13.874 -12.881) 23.472 4.684 ( 2.486 -2.486 -2.132) 4.112 4.986 ( 0.407 -0.407 6.457) 6.483 5.235 ( 9.849 -9.849 18.125) 22.858 5.433 ( -0.894 0.894 0.258) 1.291 5.668 ( -5.901 5.901 8.047) 11.593 7.258 ( 27.487 -27.487 -1.595) 38.906 7.346 ( 22.253 -22.253 3.760) 31.695 9.568 ( 4.623 -4.623 0.647) 6.570 9.642 ( 5.427 -5.427 5.279) 9.315 10.659 ( 4.761 -4.761 -5.504) 8.696 10.742 ( 5.821 -5.821 -3.477) 8.936 11.018 ( 2.537 -2.537 -10.679) 11.265 11.730 ( 2.306 -2.306 17.281) 17.586 13.219 ( -9.071 9.071 -22.566) 25.958 13.882 ( -3.888 3.888 9.544) 11.015 15.143 ( 2.030 -2.030 -6.521) 7.125 15.445 ( 4.576 -4.576 8.526) 10.704 17.846 ( 26.863 -26.863 -12.862) 40.108 18.480 ( 25.794 -25.794 19.526) 41.376 ======================= Grid point 367 (124/147) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 0.000 5.349 -0.000) 5.349 2.762 ( 0.000 5.680 -0.000) 5.680 2.853 ( -0.000 -4.370 0.000) 4.370 4.190 ( -0.000 -2.193 0.000) 2.193 4.368 ( 0.000 1.542 -0.000) 1.542 5.393 ( 0.000 6.842 -0.000) 6.842 5.530 ( -0.000 -10.603 0.000) 10.603 5.921 ( -0.000 -5.962 0.000) 5.962 6.404 ( 0.000 4.797 -0.000) 4.797 6.439 ( -0.000 -4.935 0.000) 4.935 7.538 ( 0.000 0.159 -0.000) 0.159 8.956 ( -0.000 -26.059 0.000) 26.059 9.027 ( 0.000 10.149 -0.000) 10.149 9.970 ( -0.000 -1.350 0.000) 1.350 10.746 ( 0.000 7.219 -0.000) 7.219 10.774 ( 0.000 2.898 -0.000) 2.898 10.971 ( 0.000 1.676 -0.000) 1.676 12.541 ( 0.000 18.553 -0.000) 18.553 12.606 ( -0.000 -13.866 0.000) 13.866 13.497 ( 0.000 2.543 -0.000) 2.543 13.690 ( -0.000 -3.661 0.000) 3.661 15.480 ( 0.000 2.318 -0.000) 2.318 19.171 ( 0.000 4.998 -0.000) 4.998 20.318 ( -0.000 -11.172 0.000) 11.172 ======================= Grid point 368 (125/147) ======================= q-point: ( 0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( -8.335 -3.273 -0.000) 8.954 2.647 ( 0.228 -2.198 0.000) 2.210 3.141 ( 20.765 -4.604 0.000) 21.269 4.104 ( -0.283 -5.915 0.000) 5.921 4.416 ( 2.295 1.105 0.000) 2.547 5.291 ( -2.879 -9.124 0.000) 9.567 5.407 ( -4.998 -2.163 -0.000) 5.446 5.712 ( -2.940 -12.276 0.000) 12.623 6.042 ( -31.645 0.643 -0.000) 31.652 6.106 ( -18.301 -8.072 -0.000) 20.001 7.794 ( 29.288 -11.348 0.000) 31.409 8.579 ( 15.674 -28.593 0.000) 32.607 9.284 ( 5.727 9.989 0.000) 11.514 9.946 ( 4.244 -5.441 0.000) 6.900 10.849 ( 1.765 3.906 -0.000) 4.286 10.861 ( 3.644 0.943 0.000) 3.764 11.062 ( 10.053 -3.803 0.000) 10.749 12.278 ( -1.682 -17.289 0.000) 17.370 12.874 ( -2.371 18.261 -0.000) 18.414 13.531 ( -2.673 2.644 -0.000) 3.760 13.990 ( 28.486 4.211 0.000) 28.795 15.639 ( 8.169 3.793 0.000) 9.007 19.136 ( 5.766 -13.361 0.000) 14.552 20.005 ( -0.775 -20.498 0.000) 20.513 ======================= Grid point 369 (126/147) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 0.731 -3.638 0.000) 3.711 2.549 ( -0.236 -7.055 0.000) 7.059 3.432 ( 20.210 -6.129 0.000) 21.119 3.936 ( 0.710 -11.879 0.000) 11.901 4.539 ( 6.049 3.996 0.000) 7.250 5.050 ( -6.234 -5.685 -0.000) 8.437 5.158 ( -11.856 -5.914 -0.000) 13.249 5.283 ( -22.682 -3.627 -0.000) 22.971 5.591 ( -4.787 -7.597 -0.000) 8.979 5.634 ( -9.909 -7.171 -0.000) 12.232 8.088 ( 29.289 -17.174 0.000) 33.953 8.405 ( 21.427 -28.095 0.000) 35.334 9.584 ( 9.668 4.355 0.000) 10.604 9.907 ( 5.507 -8.845 0.000) 10.419 10.938 ( 6.347 -2.868 0.000) 6.964 10.961 ( 4.378 -0.207 0.000) 4.383 11.224 ( 14.463 -2.739 0.000) 14.720 11.897 ( -2.552 -17.481 0.000) 17.667 13.155 ( -2.120 15.202 -0.000) 15.349 13.496 ( -5.405 1.475 -0.000) 5.602 14.787 ( 36.994 8.162 0.000) 37.883 15.812 ( 4.892 -3.374 0.000) 5.942 18.972 ( 17.296 -22.725 0.000) 28.559 19.521 ( 2.372 -29.487 0.000) 29.582 ======================= Grid point 371 (127/147) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 3.570 -4.148 0.000) 5.472 2.412 ( 4.148 -3.570 0.000) 5.472 3.695 ( 7.631 -13.417 0.000) 15.435 3.695 ( 13.417 -7.631 0.000) 15.435 4.799 ( -6.488 -9.719 -0.000) 11.686 4.799 ( 9.719 6.488 0.000) 11.686 4.954 ( -10.726 9.837 0.000) 14.553 4.954 ( -9.837 10.726 0.000) 14.553 5.480 ( 4.182 -4.218 0.000) 5.940 5.480 ( 4.218 -4.182 0.000) 5.940 8.275 ( 21.771 -26.906 0.000) 34.611 8.275 ( 26.906 -21.771 0.000) 34.611 9.800 ( 2.418 -10.241 0.000) 10.523 9.800 ( 10.241 -2.418 0.000) 10.523 10.986 ( 5.234 -5.486 0.000) 7.583 10.986 ( 5.486 -5.234 0.000) 7.583 11.521 ( 2.834 -11.762 0.000) 12.098 11.521 ( 11.762 -2.834 0.000) 12.098 13.371 ( -6.962 4.626 0.000) 8.359 13.371 ( -4.626 6.962 0.000) 8.359 15.552 ( -3.590 -22.398 0.000) 22.684 15.552 ( 22.398 3.590 0.000) 22.684 19.066 ( 17.209 -26.035 0.000) 31.209 19.066 ( 26.035 -17.209 0.000) 31.209 ======================= Grid point 382 (128/147) ======================= q-point: (-0.34 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 0.000 13.381 -21.790) 25.570 1.790 ( -0.000 -10.981 -19.709) 22.561 2.568 ( -0.000 -32.140 -25.892) 41.272 3.599 ( -0.000 -4.801 6.677) 8.224 3.611 ( -0.000 -5.649 7.522) 9.407 4.456 ( -0.000 -2.608 -9.248) 9.609 5.267 ( 0.000 5.033 23.020) 23.563 5.380 ( -0.000 -6.867 19.671) 20.835 5.410 ( -0.000 -7.214 -0.177) 7.216 5.598 ( -0.000 -19.037 10.763) 21.869 6.396 ( -0.000 -1.285 0.370) 1.338 6.554 ( -0.000 -15.868 5.902) 16.930 9.476 ( -0.000 -2.922 3.642) 4.669 9.490 ( -0.000 -4.029 4.331) 5.915 10.417 ( -0.000 -1.598 -4.862) 5.118 10.431 ( -0.000 -3.163 -4.210) 5.266 11.075 ( 0.000 4.944 11.558) 12.571 12.004 ( -0.000 0.710 13.989) 14.007 13.665 ( 0.000 30.062 -11.911) 32.336 13.994 ( 0.000 2.115 6.396) 6.737 15.092 ( 0.000 27.476 -9.011) 28.916 15.905 ( 0.000 2.554 -3.887) 4.652 16.132 ( -0.000 -30.699 -6.713) 31.424 17.375 ( -0.000 -58.257 19.102) 61.309 ======================= Grid point 406 (129/147) ======================= q-point: (-0.53 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -0.000 -7.105 -25.569) 26.537 2.544 ( -0.000 -10.624 -6.736) 12.579 3.194 ( -0.000 -5.086 32.564) 32.958 3.803 ( -0.000 -9.873 3.028) 10.327 4.350 ( -0.000 -15.452 -13.004) 20.196 4.542 ( -0.000 -1.734 -8.567) 8.741 5.133 ( -0.000 -12.603 4.276) 13.308 5.459 ( -0.000 -18.334 24.955) 30.966 5.858 ( -0.000 -13.510 -0.150) 13.511 6.460 ( -0.000 -1.752 0.322) 1.781 6.577 ( -0.000 -28.910 2.378) 29.008 7.261 ( -0.000 -26.378 1.890) 26.445 9.504 ( 0.000 0.796 4.405) 4.476 9.636 ( -0.000 -7.673 1.779) 7.876 10.627 ( -0.000 -1.751 -8.152) 8.338 10.710 ( -0.000 -6.889 -2.295) 7.261 10.935 ( 0.000 1.238 -5.050) 5.199 11.851 ( -0.000 -9.692 13.387) 16.528 13.236 ( 0.000 15.499 -23.476) 28.131 13.766 ( 0.000 3.703 3.224) 4.910 14.255 ( 0.000 17.678 7.126) 19.060 15.782 ( 0.000 6.361 -1.826) 6.618 17.851 ( -0.000 -44.130 -2.277) 44.189 18.904 ( -0.000 -39.765 10.627) 41.160 ======================= Grid point 407 (130/147) ======================= q-point: (-0.53 -0.28 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -1.371 -0.493 -24.531) 24.574 2.477 ( 12.962 -10.915 -9.162) 19.264 3.163 ( 5.257 -0.374 21.510) 22.147 3.459 ( -8.386 -14.363 2.385) 16.802 4.149 ( 16.250 -19.001 -15.403) 29.365 4.614 ( 3.486 1.541 -1.492) 4.093 4.950 ( 3.798 -7.162 10.230) 13.053 5.118 ( 1.866 -17.444 24.074) 29.788 5.520 ( -6.712 -6.288 -3.120) 9.712 5.834 ( -11.038 -9.986 6.300) 16.163 6.738 ( 24.721 -17.183 -1.977) 30.171 6.972 ( 15.658 -22.444 3.894) 27.642 9.497 ( 2.300 -3.523 1.903) 4.618 9.549 ( 4.040 -5.419 3.801) 7.755 10.587 ( 2.497 -4.190 -4.516) 6.647 10.637 ( 4.473 -5.712 -2.533) 7.684 10.989 ( 0.726 1.793 -9.450) 9.646 11.713 ( -0.067 -3.878 17.014) 17.451 13.409 ( -10.151 13.227 -19.330) 25.527 13.901 ( 2.453 3.201 6.633) 7.763 14.833 ( 17.696 23.377 0.302) 29.321 15.666 ( -17.433 -9.785 0.783) 20.007 17.311 ( 27.048 -30.735 -8.012) 41.719 18.135 ( 9.930 -43.175 15.526) 46.944 ======================= Grid point 430 (131/147) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( -0.000 -1.823 0.000) 1.823 2.728 ( -0.000 -7.978 0.000) 7.978 2.812 ( -0.000 -0.302 0.000) 0.302 4.112 ( -0.000 -5.898 0.000) 5.898 4.391 ( 0.000 0.999 -0.000) 0.999 5.312 ( -0.000 -10.320 0.000) 10.320 5.460 ( -0.000 -1.372 0.000) 1.372 5.727 ( -0.000 -14.016 0.000) 14.016 6.309 ( -0.000 -8.567 0.000) 8.567 6.467 ( 0.000 1.827 -0.000) 1.827 7.407 ( -0.000 -13.104 0.000) 13.104 8.407 ( -0.000 -30.173 0.000) 30.173 9.229 ( 0.000 10.018 -0.000) 10.018 9.903 ( -0.000 -5.392 0.000) 5.392 10.825 ( 0.000 1.117 -0.000) 1.117 10.838 ( 0.000 3.635 -0.000) 3.635 10.955 ( -0.000 -3.120 0.000) 3.120 12.296 ( -0.000 -17.307 0.000) 17.307 12.901 ( 0.000 18.348 -0.000) 18.348 13.604 ( 0.000 8.199 -0.000) 8.199 13.652 ( -0.000 -0.288 0.000) 0.288 15.554 ( 0.000 5.166 -0.000) 5.166 19.080 ( -0.000 -14.417 0.000) 14.417 20.015 ( -0.000 -20.602 0.000) 20.602 ======================= Grid point 431 (132/147) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( -6.352 -5.388 -0.000) 8.330 2.553 ( -0.157 -7.001 0.000) 7.002 3.035 ( 19.865 -6.166 0.000) 20.800 3.947 ( -1.401 -10.218 0.000) 10.313 4.445 ( 3.432 1.861 0.000) 3.904 5.106 ( -1.412 -9.456 0.000) 9.560 5.318 ( -4.279 -7.562 -0.000) 8.689 5.412 ( 1.792 -18.330 0.000) 18.417 5.921 ( -16.333 -10.712 -0.000) 19.532 6.023 ( -31.368 -2.729 -0.000) 31.486 7.500 ( 30.889 -18.405 0.000) 35.956 8.009 ( 17.811 -29.797 0.000) 34.714 9.439 ( 5.119 5.667 0.000) 7.637 9.811 ( 3.876 -8.073 0.000) 8.955 10.836 ( 3.714 -3.237 0.000) 4.927 10.888 ( 2.771 -2.432 0.000) 3.687 11.003 ( 8.143 0.717 0.000) 8.175 11.943 ( -1.893 -16.826 0.000) 16.932 13.208 ( -2.745 16.071 -0.000) 16.304 13.588 ( -4.562 3.418 -0.000) 5.700 14.136 ( 27.668 10.788 0.000) 29.697 15.717 ( 4.317 3.783 0.000) 5.741 18.712 ( 9.215 -29.579 0.000) 30.981 19.505 ( -0.209 -31.178 0.000) 31.179 ======================= Grid point 433 (133/147) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 2.274 -2.331 0.000) 3.257 2.402 ( 0.087 -7.424 0.000) 7.424 3.326 ( 20.669 -4.215 0.000) 21.095 3.660 ( -0.597 -16.625 0.000) 16.635 4.616 ( 8.586 3.787 0.000) 9.384 4.883 ( -2.803 -10.239 0.000) 10.615 5.094 ( -4.037 -3.417 -0.000) 5.289 5.141 ( -0.294 -10.337 0.000) 10.341 5.496 ( -7.112 -5.319 -0.000) 8.881 5.505 ( -13.125 -1.362 -0.000) 13.195 7.712 ( 30.068 -21.258 0.000) 36.824 7.852 ( 22.527 -28.935 0.000) 36.670 9.618 ( 8.029 -0.633 0.000) 8.054 9.730 ( 4.395 -8.987 0.000) 10.004 10.854 ( 6.741 -5.439 0.000) 8.662 10.878 ( 5.947 -6.941 0.000) 9.141 11.250 ( 11.390 4.296 0.000) 12.173 11.583 ( -3.721 -14.560 0.000) 15.028 13.419 ( -3.437 12.022 -0.000) 12.504 13.542 ( -7.455 3.290 -0.000) 8.149 14.989 ( 32.261 12.750 0.000) 34.690 15.659 ( -5.627 -13.510 0.000) 14.635 18.501 ( 27.578 -23.678 0.000) 36.348 18.875 ( 6.222 -36.717 0.000) 37.241 ======================= Grid point 446 (134/147) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 0.000 0.000 -21.707) 21.707 1.677 ( 0.000 0.000 -21.707) 21.707 2.141 ( 0.000 0.000 -31.682) 31.682 3.550 ( -0.000 -0.000 7.037) 7.037 3.550 ( -0.000 -0.000 7.037) 7.037 4.431 ( 0.000 0.000 -9.863) 9.863 5.327 ( -0.000 -0.000 28.005) 28.005 5.338 ( 0.000 0.000 -0.193) 0.193 5.338 ( 0.000 0.000 -0.193) 0.193 5.384 ( -0.000 -0.000 34.131) 34.131 6.383 ( -0.000 -0.000 0.360) 0.360 6.383 ( -0.000 -0.000 0.360) 0.360 9.448 ( -0.000 -0.000 3.752) 3.752 9.448 ( -0.000 -0.000 3.752) 3.752 10.400 ( 0.000 0.000 -4.323) 4.323 10.400 ( 0.000 0.000 -4.323) 4.323 11.128 ( -0.000 -0.000 13.414) 13.414 12.013 ( -0.000 -0.000 15.212) 15.212 14.014 ( -0.000 -0.000 6.548) 6.548 14.014 ( -0.000 -0.000 6.548) 6.548 15.490 ( 0.000 0.000 -18.857) 18.857 15.930 ( 0.000 0.000 -3.977) 3.977 15.930 ( 0.000 0.000 -3.977) 3.977 16.514 ( -0.000 -0.000 8.124) 8.124 ======================= Grid point 471 (135/147) ======================= q-point: (-0.48 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 0.000 3.051 -27.716) 27.883 2.323 ( -0.000 -11.632 -9.807) 15.215 3.105 ( -0.000 -4.606 22.918) 23.376 3.615 ( -0.000 -9.142 4.497) 10.188 3.922 ( -0.000 -24.714 -18.597) 30.929 4.577 ( 0.000 2.416 -0.672) 2.507 4.903 ( -0.000 -11.465 11.128) 15.978 5.108 ( -0.000 -16.368 25.128) 29.989 5.605 ( -0.000 -12.108 -0.114) 12.108 6.012 ( -0.000 -28.280 1.220) 28.307 6.422 ( -0.000 -1.982 0.285) 2.002 6.805 ( -0.000 -20.402 2.632) 20.572 9.480 ( -0.000 -2.811 3.531) 4.513 9.503 ( -0.000 -5.857 2.041) 6.203 10.566 ( -0.000 -3.860 -4.269) 5.755 10.588 ( -0.000 -5.517 -2.563) 6.083 10.983 ( 0.000 3.074 -7.991) 8.562 11.716 ( -0.000 -4.296 16.634) 17.180 13.546 ( 0.000 15.802 -16.721) 23.007 13.835 ( 0.000 3.263 3.672) 4.913 14.651 ( 0.000 24.068 2.361) 24.184 15.893 ( 0.000 4.972 -2.085) 5.391 16.984 ( -0.000 -43.211 -3.630) 43.364 18.049 ( -0.000 -47.982 12.323) 49.539 ======================= Grid point 472 (136/147) ======================= q-point: (-0.48 -0.32 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -6.856 6.856 -23.892) 25.784 2.268 ( 10.456 -10.456 -11.354) 18.644 3.089 ( 9.780 -9.780 -5.779) 14.989 3.314 ( -3.640 3.640 15.388) 16.226 3.792 ( 17.129 -17.129 -11.219) 26.696 4.613 ( 1.400 -1.400 -4.569) 4.980 4.788 ( 10.833 -10.833 32.801) 36.202 4.913 ( 1.767 -1.767 14.625) 14.837 5.440 ( 2.396 -2.396 -3.804) 5.094 5.632 ( 9.250 -9.250 5.353) 14.135 6.486 ( 9.006 -9.006 -2.731) 13.026 6.616 ( 13.240 -13.240 4.215) 19.194 9.434 ( 2.408 -2.408 1.772) 3.839 9.461 ( 3.653 -3.653 3.315) 6.139 10.520 ( 2.379 -2.379 -3.422) 4.799 10.544 ( 3.622 -3.622 -2.501) 5.701 11.021 ( -1.365 1.365 -8.138) 8.364 11.675 ( 0.659 -0.659 18.138) 18.162 13.653 ( -11.422 11.422 -10.032) 19.015 13.929 ( 0.694 -0.694 5.548) 5.635 15.312 ( -10.449 10.449 -5.916) 15.917 15.461 ( -7.367 7.367 2.959) 10.830 16.811 ( 25.703 -25.703 -11.778) 38.210 17.362 ( 31.259 -31.259 16.712) 47.260 ======================= Grid point 495 (137/147) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( -0.000 -6.943 0.000) 6.943 2.575 ( -0.000 -6.863 0.000) 6.863 2.756 ( -0.000 -5.344 0.000) 5.344 3.965 ( -0.000 -9.063 0.000) 9.063 4.412 ( 0.000 1.125 -0.000) 1.125 5.119 ( -0.000 -9.526 0.000) 9.526 5.355 ( -0.000 -9.466 0.000) 9.466 5.385 ( -0.000 -20.978 0.000) 20.978 6.110 ( -0.000 -11.884 0.000) 11.884 6.479 ( -0.000 -0.421 0.000) 0.421 7.055 ( -0.000 -22.730 0.000) 22.730 7.813 ( -0.000 -30.652 0.000) 30.652 9.390 ( 0.000 6.143 -0.000) 6.143 9.772 ( -0.000 -7.815 0.000) 7.815 10.800 ( -0.000 -3.368 0.000) 3.368 10.862 ( -0.000 -6.103 0.000) 6.103 10.920 ( 0.000 4.993 -0.000) 4.993 11.962 ( -0.000 -16.657 0.000) 16.657 13.239 ( 0.000 16.260 -0.000) 16.260 13.674 ( 0.000 2.309 -0.000) 2.309 13.813 ( 0.000 13.612 -0.000) 13.612 15.671 ( 0.000 6.659 -0.000) 6.659 18.622 ( -0.000 -32.328 0.000) 32.328 19.510 ( -0.000 -31.670 0.000) 31.670 ======================= Grid point 497 (138/147) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( -5.680 -2.938 -0.000) 6.395 2.402 ( 0.003 -7.891 0.000) 7.891 2.920 ( 20.432 -4.965 0.000) 21.027 3.715 ( -4.302 -13.682 0.000) 14.342 4.477 ( 5.600 0.757 0.000) 5.651 4.921 ( -1.279 -10.206 0.000) 10.286 5.030 ( 7.377 -19.966 0.000) 21.285 5.111 ( 0.664 -13.615 0.000) 13.631 5.714 ( -12.498 -9.876 -0.000) 15.929 5.932 ( -27.264 -6.821 -0.000) 28.104 7.116 ( 31.353 -20.295 0.000) 37.349 7.444 ( 18.002 -28.238 0.000) 33.488 9.499 ( 4.135 0.645 0.000) 4.185 9.651 ( 3.305 -8.115 0.000) 8.763 10.749 ( 3.839 -5.384 0.000) 6.612 10.776 ( 4.084 -6.950 0.000) 8.061 11.086 ( 5.557 6.014 0.000) 8.188 11.645 ( -2.400 -13.633 0.000) 13.843 13.488 ( -3.131 12.703 -0.000) 13.083 13.665 ( -5.349 4.338 -0.000) 6.887 14.409 ( 24.823 17.561 0.000) 30.407 15.757 ( -4.125 -0.521 -0.000) 4.158 18.051 ( 17.501 -36.511 0.000) 40.489 18.808 ( 1.435 -40.529 0.000) 40.554 ======================= Grid point 499 (139/147) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 1.900 -1.985 0.000) 2.748 2.292 ( 1.985 -1.900 0.000) 2.748 3.299 ( 1.426 -16.739 0.000) 16.800 3.299 ( 16.739 -1.426 0.000) 16.800 4.673 ( 0.168 -10.200 0.000) 10.201 4.673 ( 10.200 -0.168 0.000) 10.201 4.942 ( 9.818 -10.456 0.000) 14.343 4.942 ( 10.456 -9.818 0.000) 14.343 5.515 ( -6.024 3.734 0.000) 7.087 5.515 ( -3.734 6.024 0.000) 7.087 7.293 ( 21.581 -28.186 0.000) 35.499 7.293 ( 28.186 -21.581 0.000) 35.499 9.575 ( 3.737 -6.295 0.000) 7.321 9.575 ( 6.295 -3.737 0.000) 7.321 10.742 ( 6.002 -6.111 0.000) 8.565 10.742 ( 6.111 -6.002 0.000) 8.565 11.346 ( -0.230 -5.057 0.000) 5.062 11.346 ( 5.057 0.230 0.000) 5.062 13.618 ( -6.693 6.155 0.000) 9.093 13.618 ( -6.155 6.693 0.000) 9.093 15.283 ( -16.457 -22.982 0.000) 28.267 15.283 ( 22.982 16.457 0.000) 28.267 18.131 ( 18.287 -34.666 0.000) 39.193 18.131 ( 34.666 -18.287 0.000) 39.193 ======================= Grid point 536 (140/147) ======================= q-point: (-0.44 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 0.000 10.800 -22.527) 24.983 2.124 ( -0.000 -8.047 -12.418) 14.797 2.968 ( -0.000 -10.742 -8.704) 13.826 3.468 ( -0.000 -5.633 5.610) 7.950 3.522 ( -0.000 -13.395 -4.218) 14.043 4.590 ( -0.000 -3.561 -2.608) 4.413 4.676 ( -0.000 -8.200 34.454) 35.416 4.909 ( -0.000 -4.352 16.182) 16.757 5.413 ( -0.000 -7.191 -0.124) 7.192 5.539 ( -0.000 -19.029 0.365) 19.033 6.390 ( -0.000 -1.267 0.265) 1.295 6.491 ( -0.000 -11.513 1.343) 11.591 9.415 ( -0.000 -3.087 2.192) 3.786 9.417 ( -0.000 -2.999 2.618) 3.981 10.500 ( -0.000 -2.546 -3.026) 3.955 10.504 ( -0.000 -2.997 -2.713) 4.043 11.036 ( 0.000 2.100 -6.813) 7.130 11.671 ( -0.000 -0.891 18.238) 18.260 13.805 ( 0.000 9.936 -3.292) 10.467 13.886 ( 0.000 1.865 3.926) 4.347 15.219 ( 0.000 34.954 -3.846) 35.165 15.968 ( 0.000 2.699 -2.229) 3.500 16.277 ( -0.000 -27.422 -6.593) 28.203 17.086 ( -0.000 -50.120 10.004) 51.109 ======================= Grid point 560 (141/147) ======================= q-point: (-0.63 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -0.000 -8.152 0.000) 8.152 2.503 ( 0.000 0.425 -0.000) 0.425 2.615 ( -0.000 -8.912 0.000) 8.912 3.770 ( -0.000 -10.771 0.000) 10.771 4.417 ( -0.000 -1.873 0.000) 1.873 4.933 ( -0.000 -10.522 0.000) 10.522 4.946 ( -0.000 -22.617 0.000) 22.617 5.102 ( -0.000 -15.920 0.000) 15.920 5.860 ( -0.000 -13.547 0.000) 13.547 6.457 ( -0.000 -1.726 0.000) 1.726 6.555 ( -0.000 -28.233 0.000) 28.233 7.247 ( -0.000 -27.245 0.000) 27.245 9.459 ( 0.000 1.120 -0.000) 1.120 9.617 ( -0.000 -7.835 0.000) 7.835 10.711 ( -0.000 -5.373 0.000) 5.373 10.735 ( -0.000 -6.723 0.000) 6.723 11.033 ( 0.000 6.534 -0.000) 6.534 11.669 ( -0.000 -13.321 0.000) 13.321 13.521 ( 0.000 12.779 -0.000) 12.779 13.732 ( 0.000 3.407 -0.000) 3.407 14.140 ( 0.000 20.463 -0.000) 20.463 15.801 ( 0.000 6.533 -0.000) 6.533 17.874 ( -0.000 -43.460 0.000) 43.460 18.797 ( -0.000 -41.650 0.000) 41.650 ======================= Grid point 562 (142/147) ======================= q-point: (-0.63 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 0.895 -4.450 0.000) 4.539 2.306 ( -4.811 -2.439 -0.000) 5.394 2.896 ( 20.196 4.225 0.000) 20.633 3.422 ( -9.789 -16.290 -0.000) 19.005 4.408 ( 15.158 -10.077 0.000) 18.202 4.649 ( 3.119 -20.198 0.000) 20.438 4.738 ( 7.550 -6.938 0.000) 10.253 4.852 ( 1.113 -10.475 0.000) 10.534 5.569 ( -3.091 -4.701 -0.000) 5.626 5.755 ( -15.803 -11.306 -0.000) 19.431 6.761 ( 25.668 -15.307 0.000) 29.886 6.934 ( 14.620 -23.946 0.000) 28.056 9.476 ( 3.408 -2.547 0.000) 4.255 9.511 ( 2.837 -6.103 0.000) 6.730 10.644 ( 3.590 -5.131 0.000) 6.262 10.650 ( 3.524 -5.745 0.000) 6.739 11.205 ( 4.731 5.907 0.000) 7.568 11.426 ( -3.038 -8.915 0.000) 9.418 13.694 ( -3.092 8.450 -0.000) 8.998 13.748 ( -4.774 4.014 -0.000) 6.237 14.824 ( 20.006 25.635 0.000) 32.518 15.658 ( -20.025 -10.318 -0.000) 22.527 17.411 ( 33.029 -26.841 0.000) 42.559 17.963 ( 4.545 -46.046 0.000) 46.270 ======================= Grid point 602 (143/147) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 0.000 0.000 -13.498) 13.498 2.041 ( 0.000 0.000 -13.498) 13.498 2.805 ( 0.000 0.000 -35.187) 35.187 3.411 ( -0.000 -0.000 6.019) 6.019 3.411 ( -0.000 -0.000 6.019) 6.019 4.496 ( -0.000 -0.000 27.122) 27.122 4.638 ( -0.000 -0.000 13.695) 13.695 4.878 ( -0.000 -0.000 15.424) 15.424 5.342 ( 0.000 0.000 -0.135) 0.135 5.342 ( 0.000 0.000 -0.135) 0.135 6.377 ( -0.000 -0.000 0.259) 0.259 6.377 ( -0.000 -0.000 0.259) 0.259 9.385 ( -0.000 -0.000 2.239) 2.239 9.385 ( -0.000 -0.000 2.239) 2.239 10.475 ( 0.000 0.000 -2.760) 2.760 10.475 ( 0.000 0.000 -2.760) 2.760 11.057 ( 0.000 0.000 -5.608) 5.608 11.665 ( -0.000 -0.000 18.574) 18.574 13.904 ( -0.000 -0.000 4.009) 4.009 13.904 ( -0.000 -0.000 4.009) 4.009 15.831 ( 0.000 0.000 -14.963) 14.963 15.995 ( 0.000 0.000 -2.275) 2.275 15.995 ( 0.000 0.000 -2.275) 2.275 16.329 ( -0.000 -0.000 10.088) 10.088 ======================= Grid point 627 (144/147) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -0.000 -5.373 0.000) 5.373 2.428 ( -0.000 -9.930 0.000) 9.930 2.617 ( 0.000 11.650 -0.000) 11.650 3.565 ( -0.000 -9.995 0.000) 9.995 4.210 ( -0.000 -20.707 0.000) 20.707 4.611 ( -0.000 -24.018 0.000) 24.018 4.667 ( -0.000 -4.120 0.000) 4.120 4.848 ( -0.000 -8.688 0.000) 8.688 5.606 ( -0.000 -12.112 0.000) 12.112 6.002 ( -0.000 -27.744 0.000) 27.744 6.419 ( -0.000 -1.966 0.000) 1.966 6.782 ( -0.000 -20.259 0.000) 20.259 9.444 ( -0.000 -2.310 0.000) 2.310 9.481 ( -0.000 -5.962 0.000) 5.962 10.608 ( -0.000 -4.925 0.000) 4.925 10.615 ( -0.000 -5.412 0.000) 5.412 11.160 ( 0.000 6.260 -0.000) 6.260 11.456 ( -0.000 -8.599 0.000) 8.599 13.726 ( 0.000 8.170 -0.000) 8.170 13.796 ( 0.000 3.080 -0.000) 3.080 14.615 ( 0.000 28.812 -0.000) 28.812 15.915 ( 0.000 5.076 -0.000) 5.076 17.024 ( -0.000 -41.845 0.000) 41.845 17.923 ( -0.000 -47.908 0.000) 47.908 ======================= Grid point 629 (145/147) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 1.332 -1.845 0.000) 2.275 2.240 ( 1.845 -1.332 0.000) 2.275 3.111 ( -16.957 -14.411 -0.000) 22.254 3.111 ( 14.411 16.957 0.000) 22.254 4.178 ( 15.682 -20.585 0.000) 25.878 4.178 ( 20.585 -15.682 0.000) 25.878 4.710 ( 0.620 -3.162 0.000) 3.223 4.710 ( 3.162 -0.620 0.000) 3.223 5.529 ( 1.388 -9.161 0.000) 9.266 5.529 ( 9.161 -1.388 0.000) 9.266 6.545 ( 7.839 -14.528 0.000) 16.508 6.545 ( 14.528 -7.839 0.000) 16.508 9.421 ( 2.801 -2.995 0.000) 4.100 9.421 ( 2.995 -2.801 0.000) 4.100 10.563 ( 3.075 -3.092 0.000) 4.361 10.563 ( 3.092 -3.075 0.000) 4.361 11.300 ( -0.515 -1.146 0.000) 1.257 11.300 ( 1.146 0.515 0.000) 1.257 13.811 ( -3.093 2.951 0.000) 4.275 13.811 ( -2.951 3.093 0.000) 4.275 15.402 ( -33.590 -13.046 -0.000) 36.035 15.402 ( 13.046 33.590 -0.000) 36.035 17.063 ( 13.284 -42.350 0.000) 44.384 17.063 ( 42.350 -13.284 0.000) 44.384 ======================= Grid point 694 (146/147) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -0.000 -1.667 0.000) 1.667 2.257 ( -0.000 -6.903 0.000) 6.903 2.948 ( 0.000 21.908 -0.000) 21.908 3.404 ( -0.000 -6.146 0.000) 6.146 3.797 ( -0.000 -18.072 0.000) 18.072 4.078 ( -0.000 -29.492 0.000) 29.492 4.662 ( 0.000 1.439 -0.000) 1.439 4.725 ( -0.000 -4.343 0.000) 4.343 5.414 ( -0.000 -7.181 0.000) 7.181 5.537 ( -0.000 -18.699 0.000) 18.699 6.387 ( -0.000 -1.260 0.000) 1.260 6.479 ( -0.000 -10.766 0.000) 10.766 9.390 ( -0.000 -2.620 0.000) 2.620 9.392 ( -0.000 -3.136 0.000) 3.136 10.532 ( -0.000 -2.811 0.000) 2.811 10.533 ( -0.000 -2.949 0.000) 2.949 11.260 ( 0.000 3.755 -0.000) 3.755 11.335 ( -0.000 -3.993 0.000) 3.993 13.834 ( 0.000 3.199 -0.000) 3.199 13.844 ( 0.000 1.777 -0.000) 1.777 15.257 ( 0.000 37.568 -0.000) 37.568 15.991 ( 0.000 2.748 -0.000) 2.748 16.354 ( -0.000 -25.237 0.000) 25.237 16.978 ( -0.000 -48.923 0.000) 48.923 ======================= Grid point 762 (147/147) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( -0.000 -0.000 0.000) 0.000 2.187 ( -0.000 -0.000 0.000) 0.000 3.342 ( -0.000 -0.000 0.000) 0.000 3.342 ( 0.000 -0.000 0.000) 0.000 3.609 ( 0.000 -0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 -0.000 0.000) 0.000 5.343 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 9.362 ( 0.000 -0.000 0.000) 0.000 9.362 ( -0.000 -0.000 0.000) 0.000 10.504 ( -0.000 -0.000 0.000) 0.000 10.504 ( -0.000 -0.000 0.000) 0.000 11.297 ( 0.000 0.000 0.000) 0.000 11.297 ( -0.000 -0.000 0.000) 0.000 13.862 ( -0.000 -0.000 0.000) 0.000 13.862 ( -0.000 -0.000 0.000) 0.000 16.018 ( 0.000 -0.000 0.000) 0.000 16.018 ( -0.000 -0.000 0.000) 0.000 16.104 ( 0.000 0.000 0.000) 0.000 16.104 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/34560 10.0 4849.873 4849.873 6482.754 -0.000 0.000 0.000 3/34560 20.0 683.264 683.264 416.385 -0.000 0.000 0.000 3/34560 30.0 205.725 205.725 118.803 -0.000 0.000 0.000 3/34560 40.0 97.487 97.487 58.879 -0.000 0.000 0.000 3/34560 50.0 58.289 58.289 37.107 -0.000 0.000 0.000 3/34560 60.0 39.461 39.461 26.358 -0.000 0.000 0.000 3/34560 70.0 28.827 28.827 20.082 -0.000 0.000 0.000 3/34560 80.0 22.224 22.224 16.043 -0.000 0.000 0.000 3/34560 90.0 17.859 17.859 13.270 -0.000 0.000 0.000 3/34560 100.0 14.829 14.829 11.276 -0.000 0.000 0.000 3/34560 110.0 12.641 12.641 9.787 -0.000 0.000 0.000 3/34560 120.0 11.005 11.005 8.641 -0.000 0.000 0.000 3/34560 130.0 9.746 9.746 7.736 -0.000 0.000 0.000 3/34560 140.0 8.753 8.753 7.006 -0.000 0.000 0.000 3/34560 150.0 7.951 7.951 6.406 -0.000 0.000 0.000 3/34560 160.0 7.293 7.293 5.904 -0.000 0.000 0.000 3/34560 170.0 6.742 6.742 5.479 -0.000 0.000 0.000 3/34560 180.0 6.275 6.275 5.114 -0.000 0.000 0.000 3/34560 190.0 5.874 5.874 4.797 -0.000 0.000 0.000 3/34560 200.0 5.525 5.525 4.520 -0.000 0.000 0.000 3/34560 210.0 5.219 5.219 4.274 -0.000 0.000 0.000 3/34560 220.0 4.949 4.949 4.056 -0.000 0.000 0.000 3/34560 230.0 4.707 4.707 3.860 -0.000 0.000 0.000 3/34560 240.0 4.490 4.490 3.683 -0.000 0.000 0.000 3/34560 250.0 4.293 4.293 3.523 -0.000 0.000 0.000 3/34560 260.0 4.115 4.115 3.377 -0.000 0.000 0.000 3/34560 270.0 3.952 3.952 3.243 -0.000 0.000 0.000 3/34560 280.0 3.802 3.802 3.119 -0.000 0.000 0.000 3/34560 290.0 3.664 3.664 3.006 -0.000 0.000 0.000 3/34560 300.0 3.536 3.536 2.900 -0.000 0.000 0.000 3/34560 310.0 3.417 3.417 2.802 -0.000 0.000 0.000 3/34560 320.0 3.307 3.307 2.711 -0.000 0.000 0.000 3/34560 330.0 3.203 3.203 2.626 -0.000 0.000 0.000 3/34560 340.0 3.106 3.106 2.546 -0.000 0.000 0.000 3/34560 350.0 3.016 3.016 2.471 -0.000 0.000 0.000 3/34560 360.0 2.930 2.930 2.400 -0.000 0.000 0.000 3/34560 370.0 2.850 2.850 2.334 -0.000 0.000 0.000 3/34560 380.0 2.773 2.773 2.271 -0.000 0.000 0.000 3/34560 390.0 2.701 2.701 2.211 -0.000 0.000 0.000 3/34560 400.0 2.633 2.633 2.155 -0.000 0.000 0.000 3/34560 410.0 2.568 2.568 2.101 -0.000 0.000 0.000 3/34560 420.0 2.507 2.507 2.050 -0.000 0.000 0.000 3/34560 430.0 2.448 2.448 2.002 -0.000 0.000 0.000 3/34560 440.0 2.392 2.392 1.956 -0.000 0.000 0.000 3/34560 450.0 2.339 2.339 1.912 -0.000 0.000 0.000 3/34560 460.0 2.288 2.288 1.870 -0.000 0.000 0.000 3/34560 470.0 2.239 2.239 1.830 -0.000 0.000 0.000 3/34560 480.0 2.192 2.192 1.791 -0.000 0.000 0.000 3/34560 490.0 2.147 2.147 1.754 -0.000 0.000 0.000 3/34560 500.0 2.104 2.104 1.719 -0.000 0.000 0.000 3/34560 510.0 2.063 2.063 1.685 -0.000 0.000 0.000 3/34560 520.0 2.023 2.023 1.652 -0.000 0.000 0.000 3/34560 530.0 1.985 1.985 1.621 -0.000 0.000 0.000 3/34560 540.0 1.948 1.948 1.591 -0.000 0.000 0.000 3/34560 550.0 1.913 1.913 1.561 -0.000 0.000 0.000 3/34560 560.0 1.879 1.879 1.533 -0.000 0.000 0.000 3/34560 570.0 1.846 1.846 1.506 -0.000 0.000 0.000 3/34560 580.0 1.814 1.814 1.480 -0.000 0.000 0.000 3/34560 590.0 1.783 1.783 1.455 -0.000 0.000 0.000 3/34560 600.0 1.754 1.754 1.431 -0.000 0.000 0.000 3/34560 610.0 1.725 1.725 1.407 -0.000 0.000 0.000 3/34560 620.0 1.697 1.697 1.384 -0.000 0.000 0.000 3/34560 630.0 1.670 1.670 1.362 -0.000 0.000 0.000 3/34560 640.0 1.644 1.644 1.341 -0.000 0.000 0.000 3/34560 650.0 1.619 1.619 1.320 -0.000 0.000 0.000 3/34560 660.0 1.595 1.595 1.300 -0.000 0.000 0.000 3/34560 670.0 1.571 1.571 1.281 -0.000 0.000 0.000 3/34560 680.0 1.548 1.548 1.262 -0.000 0.000 0.000 3/34560 690.0 1.526 1.526 1.244 -0.000 0.000 0.000 3/34560 700.0 1.504 1.504 1.226 -0.000 0.000 0.000 3/34560 710.0 1.483 1.483 1.209 -0.000 0.000 0.000 3/34560 720.0 1.462 1.462 1.192 -0.000 0.000 0.000 3/34560 730.0 1.442 1.442 1.175 -0.000 0.000 0.000 3/34560 740.0 1.423 1.423 1.159 -0.000 0.000 0.000 3/34560 750.0 1.404 1.404 1.144 -0.000 0.000 0.000 3/34560 760.0 1.385 1.385 1.129 -0.000 0.000 0.000 3/34560 770.0 1.368 1.368 1.114 -0.000 0.000 0.000 3/34560 780.0 1.350 1.350 1.100 -0.000 0.000 0.000 3/34560 790.0 1.333 1.333 1.086 -0.000 0.000 0.000 3/34560 800.0 1.316 1.316 1.072 -0.000 0.000 0.000 3/34560 810.0 1.300 1.300 1.059 -0.000 0.000 0.000 3/34560 820.0 1.284 1.284 1.046 -0.000 0.000 0.000 3/34560 830.0 1.269 1.269 1.034 -0.000 0.000 0.000 3/34560 840.0 1.254 1.254 1.021 -0.000 0.000 0.000 3/34560 850.0 1.239 1.239 1.009 -0.000 0.000 0.000 3/34560 860.0 1.225 1.225 0.998 -0.000 0.000 0.000 3/34560 870.0 1.211 1.211 0.986 -0.000 0.000 0.000 3/34560 880.0 1.197 1.197 0.975 -0.000 0.000 0.000 3/34560 890.0 1.184 1.184 0.964 -0.000 0.000 0.000 3/34560 900.0 1.171 1.171 0.953 -0.000 0.000 0.000 3/34560 910.0 1.158 1.158 0.943 -0.000 0.000 0.000 3/34560 920.0 1.145 1.145 0.932 -0.000 0.000 0.000 3/34560 930.0 1.133 1.133 0.922 -0.000 0.000 0.000 3/34560 940.0 1.121 1.121 0.913 -0.000 0.000 0.000 3/34560 950.0 1.109 1.109 0.903 -0.000 0.000 0.000 3/34560 960.0 1.098 1.098 0.894 -0.000 0.000 0.000 3/34560 970.0 1.086 1.086 0.884 -0.000 0.000 0.000 3/34560 980.0 1.075 1.075 0.875 -0.000 0.000 0.000 3/34560 990.0 1.064 1.064 0.867 -0.000 0.000 0.000 3/34560 1000.0 1.054 1.054 0.858 -0.000 0.000 0.000 3/34560 Thermal conductivity related properties were written into "kappa-m112120.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:28:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|